REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1urz_1_D DATA FIRST_RESID 2 DATA SEQUENCE RcTHLENRDF VTGTQGTTRV TLVLELGGcV TITAEGKPSM DVWLDAIYQE DATA SEQUENCE NPAKTREYcL HAKLSDTKVA ARcPTMGPAT LAEEHQGGTV cKRDQSDRGW DATA SEQUENCE GNHcGLFGKG SIVAcVKAAc EAKKKATGHV YDANKIVYTV KVEPHTXXXX DATA SEQUENCE XXXXXXXXRK TASFTISSEK TILTMGEYGD VSLLcRVASG VDLAQTVILE DATA SEQUENCE LDKTVEXXPT AWQVHRDWFN DLALPWKHEG AQNWNNAERL VEFGAPHAVK DATA SEQUENCE MDVYNLGDQT GVLLKALAGV PVAHIEGTKY HLKSGHVTcE VGLEKLKMKG DATA SEQUENCE LTYTMcDKTK FTWKRAPTDS GHDTVVMEVT FSGTKPcRIP VRAVAHGSPD DATA SEQUENCE VNVAMLITPN PTIENNGGGF IEMQLPPGDN IIYVGELSHQ WFQKGSSIGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.296 176.300 -0.006 0.000 0.893 2 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 2 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 3 c N 1.037 119.630 118.600 -0.011 0.000 2.422 3 c HA 0.853 5.426 4.570 0.004 0.000 0.364 3 c C 0.706 174.816 174.090 0.033 0.000 1.251 3 c CA -0.108 56.212 56.329 -0.015 0.000 2.441 3 c CB 1.719 44.186 42.510 -0.073 0.000 2.393 3 c HN 0.586 nan 8.230 nan 0.000 0.606 4 T N -0.059 114.516 114.554 0.035 0.000 2.885 4 T HA 0.403 4.755 4.350 0.004 0.000 0.285 4 T C -0.874 173.896 174.700 0.117 0.000 1.019 4 T CA -0.194 61.998 62.100 0.154 0.000 1.010 4 T CB 0.717 69.640 68.868 0.091 0.000 1.022 4 T HN 0.642 nan 8.240 nan 0.000 0.466 5 H N 1.018 120.268 119.070 0.299 0.000 2.467 5 H HA 0.490 5.049 4.556 0.004 0.000 0.331 5 H C -0.089 175.373 175.328 0.223 0.000 1.120 5 H CA -0.869 55.295 56.048 0.194 0.000 1.270 5 H CB 0.588 30.401 29.762 0.084 0.000 1.466 5 H HN 0.285 nan 8.280 nan 0.000 0.504 6 L N 2.235 123.593 121.223 0.225 0.000 2.540 6 L HA 0.052 4.394 4.340 0.004 0.000 0.276 6 L C 0.105 177.146 176.870 0.285 0.000 1.212 6 L CA 0.493 55.456 54.840 0.205 0.000 0.893 6 L CB 0.022 42.134 42.059 0.088 0.000 1.138 6 L HN 0.658 nan 8.230 nan 0.000 0.491 7 E N 3.524 123.909 120.200 0.308 0.000 2.227 7 E HA 0.210 4.562 4.350 0.004 0.000 0.268 7 E C 0.457 177.245 176.600 0.314 0.000 0.990 7 E CA -0.710 55.861 56.400 0.285 0.000 0.856 7 E CB 0.894 30.733 29.700 0.231 0.000 1.159 7 E HN 0.636 nan 8.360 nan 0.000 0.401 8 N N 1.517 120.306 118.700 0.149 0.000 2.069 8 N HA -0.172 4.570 4.740 0.004 0.000 0.191 8 N C 1.399 176.694 175.510 -0.360 0.000 1.031 8 N CA 1.220 54.155 53.050 -0.192 0.000 0.852 8 N CB -0.091 38.308 38.487 -0.147 0.000 1.018 8 N HN 0.344 nan 8.380 nan 0.000 0.423 9 R N 0.762 121.190 120.500 -0.121 0.000 2.249 9 R HA -0.058 4.285 4.340 0.004 0.000 0.230 9 R C 0.391 176.662 176.300 -0.049 0.000 1.121 9 R CA 0.791 56.835 56.100 -0.094 0.000 0.997 9 R CB -0.065 30.219 30.300 -0.027 0.000 0.867 9 R HN 0.249 nan 8.270 nan 0.000 0.465 10 D N -0.102 120.325 120.400 0.045 0.000 2.340 10 D HA 0.032 4.674 4.640 0.004 0.000 0.220 10 D C -0.031 176.417 176.300 0.247 0.000 1.039 10 D CA 0.510 54.597 54.000 0.144 0.000 0.866 10 D CB 0.177 41.096 40.800 0.198 0.000 0.913 10 D HN 0.161 nan 8.370 nan 0.000 0.523 11 F N -1.887 118.078 119.950 0.024 0.000 2.641 11 F HA 0.578 5.107 4.527 0.004 0.000 0.308 11 F C -1.495 174.316 175.800 0.019 0.000 1.105 11 F CA -1.358 56.655 58.000 0.022 0.000 0.964 11 F CB 1.022 40.039 39.000 0.028 0.000 1.294 11 F HN -0.381 nan 8.300 nan 0.000 0.442 12 V N 1.426 121.418 119.914 0.131 0.000 2.604 12 V HA 0.597 4.719 4.120 0.004 0.000 0.305 12 V C -0.566 175.611 176.094 0.138 0.000 1.043 12 V CA -0.614 61.708 62.300 0.037 0.000 0.888 12 V CB 2.091 33.922 31.823 0.014 0.000 0.995 12 V HN 0.937 nan 8.190 nan 0.000 0.429 13 T N 3.594 118.209 114.554 0.102 0.000 2.756 13 T HA 0.532 4.885 4.350 0.004 0.000 0.290 13 T C 0.564 175.301 174.700 0.062 0.000 0.985 13 T CA -0.199 61.971 62.100 0.117 0.000 0.955 13 T CB 1.304 70.253 68.868 0.135 0.000 0.930 13 T HN 0.949 nan 8.240 nan 0.000 0.451 14 G N 1.726 110.560 108.800 0.056 0.000 2.651 14 G HA2 0.257 4.219 3.960 0.004 0.000 0.260 14 G HA3 0.257 4.219 3.960 0.004 0.000 0.260 14 G C 1.080 175.998 174.900 0.030 0.000 1.216 14 G CA -0.422 44.699 45.100 0.036 0.000 0.913 14 G HN 0.622 nan 8.290 nan 0.000 0.535 15 T N -0.301 114.266 114.554 0.021 0.000 2.904 15 T HA -0.063 4.290 4.350 0.004 0.000 0.267 15 T C 2.031 176.741 174.700 0.017 0.000 1.059 15 T CA 1.258 63.368 62.100 0.017 0.000 1.137 15 T CB -0.072 68.803 68.868 0.012 0.000 0.879 15 T HN 0.509 nan 8.240 nan 0.000 0.467 16 Q N 0.016 119.826 119.800 0.018 0.000 2.228 16 Q HA 0.334 4.676 4.340 0.004 0.000 0.211 16 Q C 1.212 177.223 176.000 0.020 0.000 0.890 16 Q CA 0.052 55.865 55.803 0.016 0.000 0.953 16 Q CB 0.505 29.251 28.738 0.014 0.000 1.053 16 Q HN 0.538 nan 8.270 nan 0.000 0.471 17 G N 0.713 109.528 108.800 0.025 0.000 2.143 17 G HA2 -0.232 3.731 3.960 0.004 0.000 0.249 17 G HA3 -0.232 3.731 3.960 0.004 0.000 0.249 17 G C 0.192 175.113 174.900 0.035 0.000 0.981 17 G CA 0.226 45.343 45.100 0.029 0.000 0.665 17 G HN 0.314 nan 8.290 nan 0.000 0.528 18 T N 1.089 115.666 114.554 0.038 0.000 2.875 18 T HA 0.634 4.986 4.350 0.004 0.000 0.284 18 T C 0.054 174.791 174.700 0.061 0.000 0.995 18 T CA 0.322 62.448 62.100 0.043 0.000 1.060 18 T CB 1.774 70.663 68.868 0.035 0.000 0.967 18 T HN 0.190 nan 8.240 nan 0.000 0.476 19 T N 3.068 117.663 114.554 0.069 0.000 2.841 19 T HA 0.468 4.821 4.350 0.004 0.000 0.285 19 T C -0.270 174.485 174.700 0.093 0.000 0.991 19 T CA -0.666 61.497 62.100 0.105 0.000 0.966 19 T CB 1.258 70.189 68.868 0.105 0.000 0.962 19 T HN 0.349 nan 8.240 nan 0.000 0.438 20 R N 2.656 123.226 120.500 0.118 0.000 2.288 20 R HA 0.621 4.964 4.340 0.004 0.000 0.326 20 R C -1.099 175.282 176.300 0.136 0.000 0.959 20 R CA -0.401 55.754 56.100 0.092 0.000 0.834 20 R CB 0.687 31.027 30.300 0.066 0.000 1.157 20 R HN 0.415 nan 8.270 nan 0.000 0.470 21 V N 3.386 123.356 119.914 0.094 0.000 2.435 21 V HA 0.378 4.500 4.120 0.004 0.000 0.290 21 V C -0.018 176.115 176.094 0.066 0.000 1.030 21 V CA -0.567 61.798 62.300 0.108 0.000 0.881 21 V CB 1.960 33.793 31.823 0.016 0.000 0.983 21 V HN 0.733 nan 8.190 nan 0.000 0.445 22 T N 6.759 121.365 114.554 0.087 0.000 2.779 22 T HA 0.695 5.048 4.350 0.004 0.000 0.280 22 T C -0.436 174.290 174.700 0.043 0.000 0.987 22 T CA -0.245 61.882 62.100 0.045 0.000 0.966 22 T CB 0.666 69.559 68.868 0.043 0.000 0.933 22 T HN 0.361 nan 8.240 nan 0.000 0.442 23 L N 2.717 123.949 121.223 0.016 0.000 2.354 23 L HA 0.771 5.113 4.340 0.004 0.000 0.269 23 L C -0.756 176.126 176.870 0.019 0.000 1.005 23 L CA -1.309 53.544 54.840 0.020 0.000 0.819 23 L CB 2.204 44.268 42.059 0.008 0.000 1.311 23 L HN 0.300 nan 8.230 nan 0.000 0.423 24 V N 3.992 123.925 119.914 0.032 0.000 2.380 24 V HA 0.372 4.494 4.120 0.004 0.000 0.286 24 V C -0.271 175.858 176.094 0.059 0.000 1.015 24 V CA -0.268 62.058 62.300 0.045 0.000 0.834 24 V CB 1.598 33.422 31.823 0.003 0.000 1.009 24 V HN 0.481 nan 8.190 nan 0.000 0.428 25 L N 5.949 127.229 121.223 0.096 0.000 2.283 25 L HA 0.533 4.876 4.340 0.004 0.000 0.281 25 L C 0.590 177.561 176.870 0.169 0.000 1.033 25 L CA -0.450 54.461 54.840 0.118 0.000 0.848 25 L CB 1.107 43.231 42.059 0.107 0.000 1.226 25 L HN 0.661 nan 8.230 nan 0.000 0.429 26 E N 3.653 123.938 120.200 0.141 0.000 2.349 26 E HA 0.153 4.506 4.350 0.004 0.000 0.262 26 E C -0.375 176.319 176.600 0.157 0.000 1.088 26 E CA -0.953 55.545 56.400 0.164 0.000 0.899 26 E CB 2.020 31.775 29.700 0.091 0.000 1.044 26 E HN 0.289 nan 8.360 nan 0.000 0.420 27 L N 1.889 123.198 121.223 0.143 0.000 2.601 27 L HA 0.161 4.503 4.340 0.004 0.000 0.277 27 L C 1.251 178.182 176.870 0.101 0.000 1.219 27 L CA 2.155 57.063 54.840 0.113 0.000 0.915 27 L CB -0.413 41.677 42.059 0.052 0.000 1.160 27 L HN 0.904 nan 8.230 nan 0.000 0.494 28 G N 2.672 111.547 108.800 0.125 0.000 2.153 28 G HA2 -0.182 3.780 3.960 0.004 0.000 0.252 28 G HA3 -0.182 3.780 3.960 0.004 0.000 0.252 28 G C 0.397 175.327 174.900 0.051 0.000 0.994 28 G CA 0.106 45.243 45.100 0.062 0.000 0.698 28 G HN 1.252 nan 8.290 nan 0.000 0.521 29 G N -1.460 107.412 108.800 0.119 0.000 2.416 29 G HA2 0.628 4.590 3.960 0.004 0.000 0.329 29 G HA3 0.628 4.590 3.960 0.004 0.000 0.329 29 G C -0.243 174.747 174.900 0.149 0.000 1.173 29 G CA 0.130 45.293 45.100 0.105 0.000 0.929 29 G HN 1.292 nan 8.290 nan 0.000 0.475 30 c N 1.893 120.552 118.600 0.098 0.000 2.712 30 c HA 0.844 5.417 4.570 0.004 0.000 0.308 30 c C -0.399 173.739 174.090 0.081 0.000 1.201 30 c CA -0.377 56.029 56.329 0.127 0.000 1.554 30 c CB 0.780 43.312 42.510 0.035 0.000 2.117 30 c HN 1.184 nan 8.230 nan 0.000 0.480 31 V N 3.019 122.988 119.914 0.091 0.000 2.686 31 V HA 0.688 4.810 4.120 0.004 0.000 0.306 31 V C -0.256 175.839 176.094 0.002 0.000 1.065 31 V CA -0.083 62.241 62.300 0.039 0.000 0.894 31 V CB 1.319 33.173 31.823 0.052 0.000 1.004 31 V HN 0.878 nan 8.190 nan 0.000 0.424 32 T N 7.388 121.887 114.554 -0.091 0.000 2.733 32 T HA 0.652 5.005 4.350 0.004 0.000 0.294 32 T C 0.053 174.701 174.700 -0.087 0.000 0.956 32 T CA -0.032 61.989 62.100 -0.133 0.000 0.987 32 T CB 0.485 69.156 68.868 -0.330 0.000 0.920 32 T HN 0.947 nan 8.240 nan 0.000 0.470 33 I N 0.793 121.326 120.570 -0.062 0.000 2.493 33 I HA 0.868 5.041 4.170 0.004 0.000 0.298 33 I C -0.233 175.874 176.117 -0.016 0.000 0.998 33 I CA -0.633 60.631 61.300 -0.060 0.000 1.137 33 I CB 2.291 40.225 38.000 -0.110 0.000 1.310 33 I HN 0.498 nan 8.210 nan 0.000 0.445 34 T N 3.875 118.447 114.554 0.030 0.000 3.032 34 T HA 0.758 5.111 4.350 0.004 0.000 0.312 34 T C -0.981 173.781 174.700 0.104 0.000 1.078 34 T CA -0.322 61.853 62.100 0.124 0.000 1.028 34 T CB 1.402 70.326 68.868 0.093 0.000 1.091 34 T HN 1.056 nan 8.240 nan 0.000 0.457 35 A N 3.480 126.396 122.820 0.160 0.000 2.320 35 A HA 0.771 5.093 4.320 0.004 0.000 0.334 35 A C 0.022 177.584 177.584 -0.038 0.000 1.147 35 A CA -0.719 51.333 52.037 0.026 0.000 0.820 35 A CB 0.666 19.653 19.000 -0.021 0.000 1.218 35 A HN 0.822 nan 8.150 nan 0.000 0.482 36 E N 0.731 120.911 120.200 -0.035 0.000 2.694 36 E HA 0.196 4.548 4.350 0.004 0.000 0.250 36 E C 1.134 177.695 176.600 -0.065 0.000 0.963 36 E CA 1.599 57.979 56.400 -0.033 0.000 0.949 36 E CB -0.026 29.663 29.700 -0.019 0.000 0.911 36 E HN 1.526 nan 8.360 nan 0.000 0.500 37 G N 3.291 112.061 108.800 -0.050 0.000 2.221 37 G HA2 -0.326 3.636 3.960 0.004 0.000 0.265 37 G HA3 -0.326 3.636 3.960 0.004 0.000 0.265 37 G C 0.016 174.858 174.900 -0.097 0.000 1.041 37 G CA 0.763 45.827 45.100 -0.060 0.000 0.807 37 G HN 0.421 nan 8.290 nan 0.000 0.502 38 K N 0.089 120.426 120.400 -0.106 0.000 2.502 38 K HA 0.494 4.817 4.320 0.004 0.000 0.257 38 K C -2.613 173.984 176.600 -0.006 0.000 0.938 38 K CA -2.005 54.189 56.287 -0.155 0.000 0.819 38 K CB 2.986 35.189 32.500 -0.496 0.000 1.333 38 K HN 0.008 nan 8.250 nan 0.000 0.434 39 P HA 0.017 nan 4.420 nan 0.000 0.268 39 P C -0.660 176.762 177.300 0.202 0.000 1.205 39 P CA -0.106 63.068 63.100 0.122 0.000 0.771 39 P CB 0.779 32.555 31.700 0.126 0.000 0.858 40 S N 3.211 118.984 115.700 0.121 0.000 2.549 40 S HA 0.243 4.715 4.470 0.004 0.000 0.283 40 S C 0.567 175.212 174.600 0.075 0.000 1.320 40 S CA -0.134 58.124 58.200 0.095 0.000 1.058 40 S CB -0.099 63.118 63.200 0.027 0.000 0.882 40 S HN 0.384 nan 8.310 nan 0.000 0.498 41 M N 2.944 122.553 119.600 0.015 0.000 2.364 41 M HA 0.402 4.884 4.480 0.004 0.000 0.334 41 M C -0.729 175.574 176.300 0.006 0.000 1.107 41 M CA -0.795 54.491 55.300 -0.024 0.000 0.988 41 M CB 1.511 33.986 32.600 -0.207 0.000 1.673 41 M HN 0.415 nan 8.290 nan 0.000 0.441 42 D N 2.155 122.613 120.400 0.097 0.000 2.193 42 D HA 0.564 5.206 4.640 0.004 0.000 0.244 42 D C -0.843 175.628 176.300 0.285 0.000 1.064 42 D CA -0.095 54.011 54.000 0.177 0.000 0.845 42 D CB 1.888 42.817 40.800 0.215 0.000 1.148 42 D HN 0.203 nan 8.370 nan 0.000 0.464 43 V N 3.514 123.576 119.914 0.247 0.000 2.588 43 V HA 0.710 4.833 4.120 0.004 0.000 0.304 43 V C -0.745 175.544 176.094 0.326 0.000 1.042 43 V CA -0.867 61.537 62.300 0.174 0.000 0.877 43 V CB 1.433 33.273 31.823 0.028 0.000 0.996 43 V HN 0.671 nan 8.190 nan 0.000 0.425 44 W N 4.606 125.915 121.300 0.015 0.000 3.066 44 W HA 0.748 5.410 4.660 0.004 0.000 0.330 44 W C -2.267 174.282 176.519 0.050 0.000 1.253 44 W CA -1.283 56.078 57.345 0.026 0.000 1.187 44 W CB 1.384 30.854 29.460 0.017 0.000 1.434 44 W HN 0.462 nan 8.180 nan 0.000 0.572 45 L N 3.369 124.715 121.223 0.205 0.000 2.268 45 L HA 0.277 4.620 4.340 0.004 0.000 0.289 45 L C 0.648 177.672 176.870 0.255 0.000 1.064 45 L CA 0.646 55.559 54.840 0.122 0.000 0.824 45 L CB 0.376 42.534 42.059 0.163 0.000 1.202 45 L HN 0.756 nan 8.230 nan 0.000 0.433 46 D N 3.492 123.959 120.400 0.111 0.000 2.162 46 D HA 0.269 4.911 4.640 0.004 0.000 0.205 46 D C 0.054 176.478 176.300 0.207 0.000 0.964 46 D CA 1.226 55.401 54.000 0.292 0.000 0.847 46 D CB 0.486 41.402 40.800 0.193 0.000 0.988 46 D HN 0.651 nan 8.370 nan 0.000 0.480 47 A N -0.768 122.128 122.820 0.127 0.000 2.608 47 A HA 0.609 4.932 4.320 0.004 0.000 0.292 47 A C -1.627 175.933 177.584 -0.039 0.000 1.066 47 A CA -0.674 51.426 52.037 0.105 0.000 0.676 47 A CB 1.007 20.124 19.000 0.194 0.000 1.277 47 A HN 0.104 nan 8.150 nan 0.000 0.413 48 I N 1.885 122.355 120.570 -0.167 0.000 2.478 48 I HA 0.647 4.820 4.170 0.004 0.000 0.287 48 I C -0.809 175.066 176.117 -0.403 0.000 1.042 48 I CA -0.526 60.472 61.300 -0.502 0.000 1.067 48 I CB 1.712 39.335 38.000 -0.628 0.000 1.233 48 I HN 0.870 nan 8.210 nan 0.000 0.431 49 Y N 3.543 123.558 120.300 -0.473 0.000 2.818 49 Y HA 0.553 5.106 4.550 0.004 0.000 0.341 49 Y C -1.740 174.071 175.900 -0.149 0.000 1.283 49 Y CA -1.060 56.839 58.100 -0.335 0.000 1.075 49 Y CB 1.277 39.409 38.460 -0.546 0.000 1.370 49 Y HN 0.495 nan 8.280 nan 0.000 0.448 50 Q N 1.313 121.252 119.800 0.232 0.000 2.305 50 Q HA 0.337 4.680 4.340 0.004 0.000 0.271 50 Q C -1.724 174.467 176.000 0.318 0.000 1.046 50 Q CA -0.916 55.005 55.803 0.196 0.000 0.798 50 Q CB 2.517 31.382 28.738 0.212 0.000 1.286 50 Q HN 0.766 nan 8.270 nan 0.000 0.435 51 E N 2.268 122.617 120.200 0.248 0.000 2.299 51 E HA 0.043 4.396 4.350 0.004 0.000 0.272 51 E C -0.860 175.772 176.600 0.053 0.000 1.043 51 E CA 0.070 56.581 56.400 0.185 0.000 0.895 51 E CB 0.186 29.977 29.700 0.150 0.000 1.011 51 E HN 0.605 nan 8.360 nan 0.000 0.432 52 N N 3.040 121.751 118.700 0.019 0.000 2.767 52 N HA -0.191 4.551 4.740 0.004 0.000 0.304 52 N C -2.580 172.800 175.510 -0.216 0.000 1.141 52 N CA 0.088 53.052 53.050 -0.144 0.000 0.772 52 N CB -0.783 37.705 38.487 0.000 0.000 0.993 52 N HN 0.241 nan 8.380 nan 0.000 0.579 53 P HA 0.236 nan 4.420 nan 0.000 0.272 53 P C 0.004 177.216 177.300 -0.147 0.000 1.223 53 P CA -0.265 62.657 63.100 -0.298 0.000 0.784 53 P CB 0.690 32.076 31.700 -0.522 0.000 0.923 54 A N 2.931 125.684 122.820 -0.111 0.000 2.531 54 A HA 0.058 4.380 4.320 0.004 0.000 0.236 54 A C 0.232 177.716 177.584 -0.165 0.000 1.062 54 A CA 0.223 52.197 52.037 -0.105 0.000 0.760 54 A CB -0.343 18.597 19.000 -0.099 0.000 0.995 54 A HN 0.436 nan 8.150 nan 0.000 0.501 55 K N 1.259 121.523 120.400 -0.226 0.000 2.205 55 K HA 0.335 4.658 4.320 0.004 0.000 0.279 55 K C 0.919 177.359 176.600 -0.267 0.000 1.027 55 K CA 0.291 56.348 56.287 -0.383 0.000 0.932 55 K CB 1.103 33.402 32.500 -0.335 0.000 1.032 55 K HN 0.912 nan 8.250 nan 0.000 0.466 56 T N 0.703 115.113 114.554 -0.241 0.000 3.555 56 T HA 0.165 4.517 4.350 0.004 0.000 0.201 56 T C 0.685 175.338 174.700 -0.078 0.000 0.850 56 T CA -0.269 61.724 62.100 -0.178 0.000 1.646 56 T CB 0.001 68.814 68.868 -0.092 0.000 1.774 56 T HN 0.371 nan 8.240 nan 0.000 0.447 57 R N 1.366 121.929 120.500 0.104 0.000 2.598 57 R HA 0.592 4.934 4.340 0.004 0.000 0.279 57 R C -0.723 175.639 176.300 0.103 0.000 0.984 57 R CA -0.465 55.715 56.100 0.134 0.000 0.999 57 R CB 1.137 31.370 30.300 -0.112 0.000 1.114 57 R HN 0.557 nan 8.270 nan 0.000 0.493 58 E N 1.752 121.997 120.200 0.076 0.000 2.199 58 E HA 0.230 4.582 4.350 0.004 0.000 0.265 58 E C -1.375 175.419 176.600 0.323 0.000 0.882 58 E CA -0.544 55.967 56.400 0.186 0.000 0.759 58 E CB 1.683 31.462 29.700 0.132 0.000 1.148 58 E HN 0.342 nan 8.360 nan 0.000 0.412 59 Y N 0.723 121.301 120.300 0.464 0.000 2.387 59 Y HA 0.234 4.786 4.550 0.003 0.000 0.336 59 Y C 0.093 176.143 175.900 0.250 0.000 1.067 59 Y CA -1.040 57.291 58.100 0.385 0.000 1.114 59 Y CB 1.367 39.917 38.460 0.150 0.000 1.208 59 Y HN 0.504 nan 8.280 nan 0.000 0.458 60 c N 5.688 124.342 118.600 0.090 0.000 2.325 60 c HA 0.397 4.969 4.570 0.004 0.000 0.347 60 c C 1.221 175.238 174.090 -0.121 0.000 1.263 60 c CA -0.488 55.633 56.329 -0.347 0.000 1.806 60 c CB -1.383 40.431 42.510 -1.161 0.000 2.405 60 c HN 1.010 nan 8.230 nan 0.000 0.537 61 L N 3.691 124.897 121.223 -0.028 0.000 2.477 61 L HA 0.241 4.583 4.340 0.004 0.000 0.220 61 L C 0.894 177.785 176.870 0.034 0.000 1.106 61 L CA 0.573 55.416 54.840 0.006 0.000 0.851 61 L CB -0.334 41.759 42.059 0.056 0.000 0.994 61 L HN 0.779 nan 8.230 nan 0.000 0.462 62 H N -0.115 118.884 119.070 -0.119 0.000 3.240 62 H HA 0.441 5.000 4.556 0.004 0.000 0.329 62 H C -0.699 174.537 175.328 -0.154 0.000 1.024 62 H CA -0.643 55.339 56.048 -0.110 0.000 1.487 62 H CB 1.238 30.964 29.762 -0.059 0.000 1.909 62 H HN 0.069 nan 8.280 nan 0.000 0.465 63 A N 4.396 127.209 122.820 -0.011 0.000 2.445 63 A HA 0.178 4.500 4.320 0.004 0.000 0.242 63 A C -0.078 177.369 177.584 -0.228 0.000 1.075 63 A CA -0.242 51.691 52.037 -0.174 0.000 0.777 63 A CB 0.411 19.325 19.000 -0.143 0.000 1.013 63 A HN 0.719 nan 8.150 nan 0.000 0.493 64 K N 3.342 123.619 120.400 -0.204 0.000 2.473 64 K HA 0.483 4.805 4.320 0.004 0.000 0.246 64 K C -1.318 175.217 176.600 -0.108 0.000 1.011 64 K CA -0.259 55.924 56.287 -0.173 0.000 0.984 64 K CB 0.195 32.614 32.500 -0.136 0.000 1.250 64 K HN 0.686 nan 8.250 nan 0.000 0.454 65 L N 3.490 124.654 121.223 -0.099 0.000 2.305 65 L HA 0.247 4.589 4.340 0.004 0.000 0.281 65 L C 0.876 177.713 176.870 -0.054 0.000 1.085 65 L CA -0.615 54.180 54.840 -0.075 0.000 0.813 65 L CB 1.318 43.324 42.059 -0.088 0.000 1.157 65 L HN 0.689 nan 8.230 nan 0.000 0.436 66 S N 1.080 116.758 115.700 -0.036 0.000 2.632 66 S HA 0.230 4.702 4.470 0.004 0.000 0.267 66 S C -0.148 174.438 174.600 -0.023 0.000 1.193 66 S CA -0.983 57.204 58.200 -0.023 0.000 1.003 66 S CB 0.812 64.006 63.200 -0.009 0.000 1.073 66 S HN 0.520 nan 8.310 nan 0.000 0.553 67 D N 1.671 122.062 120.400 -0.015 0.000 2.389 67 D HA 0.206 4.849 4.640 0.004 0.000 0.247 67 D C -0.123 176.174 176.300 -0.005 0.000 1.128 67 D CA 0.412 54.404 54.000 -0.013 0.000 0.884 67 D CB 0.646 41.440 40.800 -0.009 0.000 1.194 67 D HN 0.508 nan 8.370 nan 0.000 0.441 68 T N 3.293 117.843 114.554 -0.005 0.000 2.901 68 T HA 0.110 4.462 4.350 0.004 0.000 0.301 68 T C 0.579 175.287 174.700 0.014 0.000 1.012 68 T CA -0.288 61.822 62.100 0.015 0.000 1.135 68 T CB 0.876 69.754 68.868 0.016 0.000 0.936 68 T HN 0.006 nan 8.240 nan 0.000 0.539 69 K N 2.432 122.844 120.400 0.021 0.000 2.182 69 K HA 0.669 4.991 4.320 0.004 0.000 0.262 69 K C -0.860 175.740 176.600 -0.001 0.000 0.957 69 K CA -0.639 55.652 56.287 0.006 0.000 0.842 69 K CB 2.245 34.746 32.500 0.003 0.000 1.099 69 K HN 0.329 nan 8.250 nan 0.000 0.438 70 V N 0.770 120.677 119.914 -0.012 0.000 2.789 70 V HA 0.703 4.825 4.120 0.004 0.000 0.311 70 V C -0.875 175.201 176.094 -0.029 0.000 1.073 70 V CA -1.109 61.176 62.300 -0.026 0.000 0.921 70 V CB 1.976 33.786 31.823 -0.022 0.000 1.009 70 V HN 0.852 nan 8.190 nan 0.000 0.426 71 A N 2.740 125.535 122.820 -0.042 0.000 2.375 71 A HA 0.964 5.287 4.320 0.004 0.000 0.295 71 A C -0.340 177.219 177.584 -0.042 0.000 1.066 71 A CA -0.061 51.955 52.037 -0.036 0.000 0.722 71 A CB 1.435 20.414 19.000 -0.034 0.000 1.206 71 A HN 1.450 nan 8.150 nan 0.000 0.435 72 A N 2.483 125.283 122.820 -0.033 0.000 2.346 72 A HA 1.025 5.347 4.320 0.004 0.000 0.313 72 A C -0.354 177.215 177.584 -0.025 0.000 1.140 72 A CA -0.781 51.235 52.037 -0.035 0.000 0.826 72 A CB 1.274 20.251 19.000 -0.038 0.000 1.332 72 A HN 0.726 nan 8.150 nan 0.000 0.457 73 R N -0.683 119.801 120.500 -0.025 0.000 2.643 73 R HA 0.383 4.725 4.340 0.004 0.000 0.269 73 R C -1.408 174.882 176.300 -0.016 0.000 1.037 73 R CA -0.431 55.660 56.100 -0.015 0.000 0.894 73 R CB 0.987 31.279 30.300 -0.014 0.000 1.238 73 R HN 0.807 nan 8.270 nan 0.000 0.459 74 c N 2.084 120.682 118.600 -0.004 0.000 2.595 74 c HA 0.179 4.752 4.570 0.004 0.000 0.384 74 c C -0.881 173.206 174.090 -0.005 0.000 1.289 74 c CA -1.127 55.199 56.329 -0.004 0.000 2.372 74 c CB 0.551 43.073 42.510 0.019 0.000 2.593 74 c HN 0.538 nan 8.230 nan 0.000 0.639 75 P HA -0.107 nan 4.420 nan 0.000 0.229 75 P C 1.068 178.373 177.300 0.008 0.000 1.147 75 P CA 1.821 64.918 63.100 -0.004 0.000 0.766 75 P CB -0.027 31.671 31.700 -0.003 0.000 0.775 76 T N -8.242 106.321 114.554 0.014 0.000 2.966 76 T HA 0.217 4.569 4.350 0.004 0.000 0.254 76 T C 0.674 175.382 174.700 0.013 0.000 0.961 76 T CA -0.193 61.918 62.100 0.017 0.000 0.915 76 T CB -0.098 68.786 68.868 0.028 0.000 1.186 76 T HN -0.220 nan 8.240 nan 0.000 0.505 77 M N 3.176 122.783 119.600 0.012 0.000 2.188 77 M HA 0.461 4.943 4.480 0.004 0.000 0.354 77 M C 1.458 177.759 176.300 0.002 0.000 1.342 77 M CA -1.079 54.226 55.300 0.009 0.000 1.117 77 M CB -0.182 32.424 32.600 0.010 0.000 1.670 77 M HN 0.358 nan 8.290 nan 0.000 0.466 78 G N 5.320 114.121 108.800 0.002 0.000 2.347 78 G HA2 0.043 4.006 3.960 0.004 0.000 0.426 78 G HA3 0.043 4.006 3.960 0.004 0.000 0.426 78 G C -2.191 172.705 174.900 -0.006 0.000 1.302 78 G CA -0.524 44.575 45.100 -0.001 0.000 1.226 78 G HN 0.566 nan 8.290 nan 0.000 0.684 79 P HA 0.394 nan 4.420 nan 0.000 0.276 79 P C -0.316 176.975 177.300 -0.015 0.000 1.230 79 P CA 0.011 63.102 63.100 -0.014 0.000 0.776 79 P CB 1.162 32.855 31.700 -0.012 0.000 0.888 80 A N 3.625 126.430 122.820 -0.024 0.000 2.332 80 A HA 0.637 4.959 4.320 0.004 0.000 0.258 80 A C 0.499 178.066 177.584 -0.027 0.000 1.087 80 A CA 0.171 52.193 52.037 -0.026 0.000 0.802 80 A CB -0.169 18.809 19.000 -0.036 0.000 1.042 80 A HN 0.698 nan 8.150 nan 0.000 0.489 81 T N -1.202 113.339 114.554 -0.022 0.000 2.853 81 T HA 0.663 5.015 4.350 0.004 0.000 0.311 81 T C -0.922 173.767 174.700 -0.018 0.000 1.307 81 T CA -0.633 61.456 62.100 -0.018 0.000 1.019 81 T CB 0.844 69.718 68.868 0.009 0.000 1.264 81 T HN 0.574 nan 8.240 nan 0.000 0.497 82 L N 1.314 122.522 121.223 -0.025 0.000 2.422 82 L HA 0.678 5.021 4.340 0.004 0.000 0.264 82 L C 1.550 178.416 176.870 -0.006 0.000 0.984 82 L CA -1.281 53.547 54.840 -0.020 0.000 0.819 82 L CB 2.059 44.096 42.059 -0.037 0.000 1.330 82 L HN 1.003 nan 8.230 nan 0.000 0.410 83 A N 1.611 124.437 122.820 0.010 0.000 1.917 83 A HA -0.205 4.118 4.320 0.004 0.000 0.219 83 A C 1.689 179.285 177.584 0.020 0.000 1.182 83 A CA 1.922 53.976 52.037 0.029 0.000 0.633 83 A CB -0.349 18.665 19.000 0.023 0.000 0.819 83 A HN 0.888 nan 8.150 nan 0.000 0.448 84 E N 0.264 120.463 120.200 -0.003 0.000 2.333 84 E HA -0.174 4.178 4.350 0.004 0.000 0.200 84 E C 1.702 178.269 176.600 -0.056 0.000 1.010 84 E CA 1.176 57.568 56.400 -0.013 0.000 0.841 84 E CB -0.249 29.446 29.700 -0.008 0.000 0.757 84 E HN 0.750 nan 8.360 nan 0.000 0.508 85 E N -0.203 119.930 120.200 -0.112 0.000 2.333 85 E HA -0.126 4.226 4.350 0.004 0.000 0.198 85 E C 0.216 176.532 176.600 -0.474 0.000 1.007 85 E CA 0.711 56.941 56.400 -0.283 0.000 0.845 85 E CB 0.068 29.556 29.700 -0.355 0.000 0.766 85 E HN 0.405 nan 8.360 nan 0.000 0.507 86 H N 0.199 119.263 119.070 -0.011 0.000 2.535 86 H HA 0.369 4.927 4.556 0.004 0.000 0.232 86 H C -0.451 174.871 175.328 -0.010 0.000 1.405 86 H CA -0.031 56.010 56.048 -0.011 0.000 1.224 86 H CB 0.203 29.958 29.762 -0.012 0.000 1.763 86 H HN 0.087 nan 8.280 nan 0.000 0.529 87 Q N -0.159 119.670 119.800 0.049 0.000 2.462 87 Q HA 0.481 4.823 4.340 0.004 0.000 0.285 87 Q C 0.104 176.111 176.000 0.012 0.000 1.035 87 Q CA -1.150 54.672 55.803 0.032 0.000 0.799 87 Q CB 2.893 31.645 28.738 0.023 0.000 1.452 87 Q HN 0.449 nan 8.270 nan 0.000 0.404 88 G N -0.964 107.840 108.800 0.005 0.000 2.504 88 G HA2 0.462 4.424 3.960 0.004 0.000 0.288 88 G HA3 0.462 4.424 3.960 0.004 0.000 0.288 88 G C 0.625 175.530 174.900 0.007 0.000 1.182 88 G CA 0.133 45.229 45.100 -0.006 0.000 0.894 88 G HN 0.930 nan 8.290 nan 0.000 0.521 89 G N -0.940 107.871 108.800 0.018 0.000 2.198 89 G HA2 0.040 4.003 3.960 0.004 0.000 0.260 89 G HA3 0.040 4.003 3.960 0.004 0.000 0.260 89 G C 0.391 175.319 174.900 0.046 0.000 1.025 89 G CA 1.255 46.389 45.100 0.055 0.000 0.769 89 G HN 1.899 nan 8.290 nan 0.000 0.507 90 T N -3.518 111.055 114.554 0.032 0.000 2.906 90 T HA 0.729 5.082 4.350 0.004 0.000 0.295 90 T C -0.760 173.967 174.700 0.044 0.000 1.061 90 T CA -0.583 61.536 62.100 0.033 0.000 1.000 90 T CB 3.111 71.991 68.868 0.019 0.000 1.103 90 T HN 0.890 nan 8.240 nan 0.000 0.486 91 V N 1.435 121.399 119.914 0.084 0.000 2.443 91 V HA 0.553 4.675 4.120 0.004 0.000 0.293 91 V C -0.350 175.909 176.094 0.276 0.000 1.021 91 V CA -0.683 61.708 62.300 0.152 0.000 0.848 91 V CB 1.075 32.977 31.823 0.132 0.000 0.998 91 V HN 1.257 nan 8.190 nan 0.000 0.424 92 c N 4.522 123.200 118.600 0.129 0.000 2.614 92 c HA 0.785 5.357 4.570 0.004 0.000 0.320 92 c C -0.259 173.605 174.090 -0.377 0.000 1.200 92 c CA -1.062 55.209 56.329 -0.096 0.000 1.700 92 c CB 2.022 44.453 42.510 -0.131 0.000 2.275 92 c HN 0.754 nan 8.230 nan 0.000 0.492 93 K N 1.829 121.733 120.400 -0.826 0.000 2.541 93 K HA 0.449 4.772 4.320 0.004 0.000 0.250 93 K C -1.047 175.271 176.600 -0.470 0.000 0.950 93 K CA -0.237 55.592 56.287 -0.763 0.000 0.805 93 K CB 1.304 32.961 32.500 -1.404 0.000 1.166 93 K HN 0.800 nan 8.250 nan 0.000 0.430 94 R N 2.145 122.481 120.500 -0.274 0.000 2.474 94 R HA 0.428 4.770 4.340 0.004 0.000 0.295 94 R C -0.253 175.957 176.300 -0.151 0.000 0.980 94 R CA -0.658 55.328 56.100 -0.189 0.000 0.934 94 R CB 1.243 31.463 30.300 -0.133 0.000 1.101 94 R HN 0.625 nan 8.270 nan 0.000 0.469 95 D N -0.109 120.215 120.400 -0.127 0.000 3.057 95 D HA 0.226 4.869 4.640 0.004 0.000 0.328 95 D C -1.224 175.029 176.300 -0.079 0.000 1.317 95 D CA -0.386 53.555 54.000 -0.098 0.000 0.973 95 D CB 1.774 42.510 40.800 -0.107 0.000 1.424 95 D HN 0.243 nan 8.370 nan 0.000 0.569 96 Q N 0.043 119.802 119.800 -0.068 0.000 2.359 96 Q HA 0.546 4.888 4.340 0.004 0.000 0.274 96 Q C -0.986 174.979 176.000 -0.059 0.000 1.074 96 Q CA -0.771 54.998 55.803 -0.057 0.000 0.810 96 Q CB 2.289 31.001 28.738 -0.043 0.000 1.342 96 Q HN 0.504 nan 8.270 nan 0.000 0.427 97 S N 0.173 115.839 115.700 -0.057 0.000 2.599 97 S HA 0.508 4.980 4.470 0.004 0.000 0.294 97 S C -0.730 173.837 174.600 -0.056 0.000 1.094 97 S CA -0.879 57.287 58.200 -0.057 0.000 0.931 97 S CB 1.883 65.046 63.200 -0.061 0.000 1.093 97 S HN 0.368 nan 8.310 nan 0.000 0.488 98 D N 1.638 122.005 120.400 -0.055 0.000 2.312 98 D HA 0.387 5.029 4.640 0.004 0.000 0.252 98 D C -0.187 176.039 176.300 -0.124 0.000 1.150 98 D CA -0.078 53.877 54.000 -0.074 0.000 0.870 98 D CB 0.673 41.441 40.800 -0.053 0.000 1.153 98 D HN 0.299 nan 8.370 nan 0.000 0.457 99 R N 1.162 121.557 120.500 -0.176 0.000 2.803 99 R HA 0.804 5.146 4.340 0.004 0.000 0.276 99 R C 0.373 176.367 176.300 -0.510 0.000 0.978 99 R CA -0.957 54.996 56.100 -0.245 0.000 0.939 99 R CB 1.978 32.186 30.300 -0.154 0.000 1.179 99 R HN 0.569 nan 8.270 nan 0.000 0.472 100 G N -0.180 108.240 108.800 -0.634 0.000 2.827 100 G HA2 0.215 4.177 3.960 0.004 0.000 0.202 100 G HA3 0.215 4.177 3.960 0.004 0.000 0.202 100 G C -0.572 174.010 174.900 -0.530 0.000 1.185 100 G CA -0.388 43.929 45.100 -1.306 0.000 0.920 100 G HN 0.437 nan 8.290 nan 0.000 0.550 101 W N 0.909 122.009 121.300 -0.334 0.000 2.737 101 W HA 0.216 4.879 4.660 0.004 0.000 0.262 101 W C 2.277 178.808 176.519 0.020 0.000 1.282 101 W CA 0.709 58.057 57.345 0.005 0.000 1.386 101 W CB -0.875 28.690 29.460 0.175 0.000 1.099 101 W HN 0.600 nan 8.180 nan 0.000 0.621 102 G N 1.422 110.306 108.800 0.140 0.000 2.498 102 G HA2 -0.262 3.701 3.960 0.004 0.000 0.219 102 G HA3 -0.262 3.701 3.960 0.004 0.000 0.219 102 G C 0.699 175.627 174.900 0.045 0.000 1.119 102 G CA 1.130 46.290 45.100 0.100 0.000 0.766 102 G HN 0.399 nan 8.290 nan 0.000 0.552 103 N N -2.506 116.199 118.700 0.008 0.000 2.377 103 N HA 0.139 4.882 4.740 0.004 0.000 0.259 103 N C 0.090 175.581 175.510 -0.031 0.000 1.332 103 N CA -0.686 52.301 53.050 -0.105 0.000 0.877 103 N CB -0.517 37.891 38.487 -0.132 0.000 1.299 103 N HN 0.472 nan 8.380 nan 0.000 0.501 104 H N -1.832 117.259 119.070 0.035 0.000 2.933 104 H HA -0.132 4.426 4.556 0.004 0.000 0.301 104 H C -1.048 174.311 175.328 0.051 0.000 1.280 104 H CA 0.034 56.112 56.048 0.049 0.000 1.155 104 H CB -1.859 27.919 29.762 0.027 0.000 1.379 104 H HN 0.411 nan 8.280 nan 0.000 0.419 105 c N 0.008 118.714 118.600 0.177 0.000 2.498 105 c HA 0.426 4.999 4.570 0.004 0.000 0.316 105 c C 2.121 176.339 174.090 0.213 0.000 1.209 105 c CA 0.069 56.469 56.329 0.119 0.000 1.518 105 c CB 1.247 43.760 42.510 0.006 0.000 2.147 105 c HN 0.728 nan 8.230 nan 0.000 0.483 106 G N 2.437 111.356 108.800 0.199 0.000 2.639 106 G HA2 -0.062 3.900 3.960 0.004 0.000 0.216 106 G HA3 -0.062 3.900 3.960 0.004 0.000 0.216 106 G C 0.548 175.654 174.900 0.344 0.000 1.267 106 G CA 0.753 46.023 45.100 0.285 0.000 0.801 106 G HN 0.690 nan 8.290 nan 0.000 0.592 107 L N -0.414 120.922 121.223 0.189 0.000 2.456 107 L HA 0.429 4.771 4.340 0.004 0.000 0.257 107 L C -0.358 176.557 176.870 0.075 0.000 1.162 107 L CA -0.906 54.031 54.840 0.161 0.000 0.808 107 L CB 0.751 42.874 42.059 0.105 0.000 1.136 107 L HN 0.023 nan 8.230 nan 0.000 0.466 108 F N 0.281 120.119 119.950 -0.186 0.000 2.404 108 F HA 0.688 5.217 4.527 0.004 0.000 0.339 108 F C 0.761 176.488 175.800 -0.122 0.000 1.105 108 F CA -0.042 57.824 58.000 -0.223 0.000 1.087 108 F CB 1.509 40.323 39.000 -0.311 0.000 1.143 108 F HN 0.517 nan 8.300 nan 0.000 0.491 109 G N 2.783 111.572 108.800 -0.019 0.000 2.359 109 G HA2 0.142 4.105 3.960 0.004 0.000 0.293 109 G HA3 0.142 4.105 3.960 0.004 0.000 0.293 109 G C -1.789 173.085 174.900 -0.042 0.000 1.300 109 G CA -1.240 43.855 45.100 -0.008 0.000 0.888 109 G HN 0.228 nan 8.290 nan 0.000 0.541 110 K N 0.189 120.573 120.400 -0.027 0.000 2.322 110 K HA 0.562 4.884 4.320 0.004 0.000 0.283 110 K C 0.447 177.025 176.600 -0.036 0.000 1.042 110 K CA 0.179 56.445 56.287 -0.035 0.000 0.958 110 K CB 1.202 33.686 32.500 -0.026 0.000 0.984 110 K HN 0.970 nan 8.250 nan 0.000 0.473 111 G N 0.570 109.343 108.800 -0.045 0.000 2.513 111 G HA2 0.201 4.163 3.960 0.004 0.000 0.317 111 G HA3 0.201 4.163 3.960 0.004 0.000 0.317 111 G C -0.487 174.387 174.900 -0.043 0.000 1.277 111 G CA -0.476 44.600 45.100 -0.041 0.000 0.955 111 G HN 0.443 nan 8.290 nan 0.000 0.484 112 S N 0.800 116.477 115.700 -0.037 0.000 2.558 112 S HA 0.374 4.847 4.470 0.004 0.000 0.288 112 S C 0.021 174.590 174.600 -0.052 0.000 1.318 112 S CA -0.156 58.018 58.200 -0.043 0.000 1.056 112 S CB 0.025 63.204 63.200 -0.035 0.000 0.853 112 S HN 0.654 nan 8.310 nan 0.000 0.505 113 I N 4.391 124.921 120.570 -0.067 0.000 2.743 113 I HA 0.627 4.800 4.170 0.004 0.000 0.292 113 I C -1.615 174.438 176.117 -0.106 0.000 1.343 113 I CA -0.622 60.632 61.300 -0.078 0.000 1.038 113 I CB 1.918 39.871 38.000 -0.078 0.000 1.311 113 I HN 0.551 nan 8.210 nan 0.000 0.426 114 V N 6.866 126.713 119.914 -0.112 0.000 2.888 114 V HA 0.948 5.071 4.120 0.004 0.000 0.309 114 V C -1.134 174.867 176.094 -0.155 0.000 1.114 114 V CA 0.016 62.221 62.300 -0.158 0.000 0.940 114 V CB 1.910 33.650 31.823 -0.139 0.000 1.021 114 V HN 0.924 nan 8.190 nan 0.000 0.426 115 A N 5.007 127.684 122.820 -0.238 0.000 2.386 115 A HA 0.914 5.236 4.320 0.004 0.000 0.311 115 A C -0.669 176.830 177.584 -0.142 0.000 1.068 115 A CA -0.405 51.541 52.037 -0.152 0.000 0.743 115 A CB 1.630 20.580 19.000 -0.084 0.000 1.258 115 A HN 1.074 nan 8.150 nan 0.000 0.429 116 c N -0.070 118.543 118.600 0.022 0.000 3.108 116 c HA 0.937 5.510 4.570 0.004 0.000 0.321 116 c C -0.440 173.738 174.090 0.146 0.000 1.357 116 c CA -0.450 55.937 56.329 0.097 0.000 1.562 116 c CB 1.707 44.228 42.510 0.019 0.000 2.003 116 c HN 1.242 nan 8.230 nan 0.000 0.460 117 V N 1.458 121.450 119.914 0.130 0.000 2.882 117 V HA 0.412 4.534 4.120 0.004 0.000 0.295 117 V C -1.367 174.750 176.094 0.037 0.000 1.273 117 V CA -0.514 61.824 62.300 0.063 0.000 0.949 117 V CB 1.805 33.644 31.823 0.026 0.000 1.071 117 V HN 0.916 nan 8.190 nan 0.000 0.432 118 K N 4.806 125.217 120.400 0.018 0.000 2.383 118 K HA 0.662 4.985 4.320 0.004 0.000 0.286 118 K C 0.028 176.632 176.600 0.006 0.000 1.051 118 K CA 0.457 56.755 56.287 0.018 0.000 0.974 118 K CB 1.398 33.907 32.500 0.016 0.000 0.968 118 K HN 0.927 nan 8.250 nan 0.000 0.475 119 A N 2.694 125.524 122.820 0.017 0.000 2.258 119 A HA 0.664 4.987 4.320 0.004 0.000 0.316 119 A C -0.567 177.040 177.584 0.039 0.000 1.279 119 A CA -0.446 51.586 52.037 -0.008 0.000 0.876 119 A CB 0.872 19.857 19.000 -0.025 0.000 1.170 119 A HN 0.756 nan 8.150 nan 0.000 0.520 120 A N 1.146 123.964 122.820 -0.003 0.000 2.483 120 A HA 0.745 5.068 4.320 0.004 0.000 0.286 120 A C -0.521 177.003 177.584 -0.100 0.000 1.207 120 A CA -0.478 51.609 52.037 0.084 0.000 0.764 120 A CB 0.786 19.849 19.000 0.104 0.000 1.341 120 A HN 1.267 nan 8.150 nan 0.000 0.428 121 c N 0.046 118.654 118.600 0.013 0.000 2.358 121 c HA 0.663 5.235 4.570 0.004 0.000 0.342 121 c C 0.384 174.447 174.090 -0.044 0.000 1.234 121 c CA -0.313 55.928 56.329 -0.146 0.000 1.969 121 c CB 0.380 42.814 42.510 -0.127 0.000 2.346 121 c HN 0.935 nan 8.230 nan 0.000 0.525 122 E N 2.537 122.664 120.200 -0.122 0.000 2.452 122 E HA 0.391 4.744 4.350 0.004 0.000 0.261 122 E C 0.261 176.855 176.600 -0.009 0.000 0.987 122 E CA 0.336 56.667 56.400 -0.116 0.000 0.926 122 E CB 0.794 30.355 29.700 -0.231 0.000 0.934 122 E HN 0.837 nan 8.360 nan 0.000 0.452 123 A N 4.808 127.632 122.820 0.007 0.000 2.561 123 A HA 0.055 4.377 4.320 0.004 0.000 0.234 123 A C 0.212 177.833 177.584 0.061 0.000 1.055 123 A CA 0.324 52.388 52.037 0.045 0.000 0.756 123 A CB 0.060 19.081 19.000 0.035 0.000 0.986 123 A HN 0.756 nan 8.150 nan 0.000 0.505 124 K N -0.094 120.357 120.400 0.085 0.000 3.193 124 K HA -0.131 4.191 4.320 0.004 0.000 0.294 124 K C -0.105 176.562 176.600 0.112 0.000 1.185 124 K CA 1.569 57.914 56.287 0.097 0.000 0.866 124 K CB -1.157 31.391 32.500 0.080 0.000 1.227 124 K HN 0.765 nan 8.250 nan 0.000 0.467 125 K N 0.910 121.378 120.400 0.114 0.000 2.726 125 K HA 0.202 4.525 4.320 0.004 0.000 0.209 125 K C 0.214 176.900 176.600 0.143 0.000 1.082 125 K CA -0.088 56.271 56.287 0.120 0.000 1.081 125 K CB 0.662 33.221 32.500 0.099 0.000 0.830 125 K HN 0.173 nan 8.250 nan 0.000 0.470 126 K N 0.483 120.999 120.400 0.193 0.000 2.098 126 K HA 0.563 4.885 4.320 0.004 0.000 0.258 126 K C -0.563 176.205 176.600 0.280 0.000 0.973 126 K CA -0.529 55.918 56.287 0.267 0.000 0.898 126 K CB 1.727 34.411 32.500 0.306 0.000 1.057 126 K HN 0.021 nan 8.250 nan 0.000 0.447 127 A N 1.834 124.860 122.820 0.344 0.000 2.310 127 A HA 0.392 4.714 4.320 0.004 0.000 0.304 127 A C -0.788 177.058 177.584 0.436 0.000 1.231 127 A CA -0.592 51.677 52.037 0.387 0.000 0.799 127 A CB 0.956 20.193 19.000 0.396 0.000 1.162 127 A HN 0.566 nan 8.150 nan 0.000 0.486 128 T N 1.673 116.457 114.554 0.383 0.000 2.824 128 T HA 0.640 4.992 4.350 0.004 0.000 0.280 128 T C 0.482 175.354 174.700 0.288 0.000 0.995 128 T CA -0.057 62.219 62.100 0.295 0.000 1.009 128 T CB 1.678 70.661 68.868 0.191 0.000 0.955 128 T HN 0.917 nan 8.240 nan 0.000 0.452 129 G N 1.608 110.499 108.800 0.150 0.000 2.388 129 G HA2 0.600 4.562 3.960 0.004 0.000 0.330 129 G HA3 0.600 4.562 3.960 0.004 0.000 0.330 129 G C -1.309 173.412 174.900 -0.298 0.000 1.142 129 G CA -0.436 44.571 45.100 -0.154 0.000 0.908 129 G HN 0.706 nan 8.290 nan 0.000 0.473 130 H N -0.873 118.060 119.070 -0.230 0.000 2.622 130 H HA 0.589 5.147 4.556 0.004 0.000 0.363 130 H C -0.116 175.015 175.328 -0.329 0.000 1.151 130 H CA -0.651 55.243 56.048 -0.256 0.000 1.184 130 H CB 2.329 31.919 29.762 -0.285 0.000 1.643 130 H HN 0.511 nan 8.280 nan 0.000 0.531 131 V N -0.111 119.689 119.914 -0.189 0.000 2.604 131 V HA 0.475 4.597 4.120 0.004 0.000 0.305 131 V C -0.740 175.247 176.094 -0.179 0.000 1.043 131 V CA -1.055 61.138 62.300 -0.178 0.000 0.888 131 V CB 0.910 32.674 31.823 -0.098 0.000 0.995 131 V HN 0.561 nan 8.190 nan 0.000 0.429 132 Y N 1.321 121.598 120.300 -0.038 0.000 2.299 132 Y HA 0.500 5.052 4.550 0.004 0.000 0.335 132 Y C 0.653 176.531 175.900 -0.037 0.000 1.287 132 Y CA -0.020 58.056 58.100 -0.040 0.000 1.424 132 Y CB 0.777 39.225 38.460 -0.021 0.000 1.326 132 Y HN 0.791 nan 8.280 nan 0.000 0.567 133 D N 0.867 121.363 120.400 0.159 0.000 2.454 133 D HA 0.322 4.965 4.640 0.004 0.000 0.247 133 D C 0.598 176.937 176.300 0.065 0.000 1.129 133 D CA -0.116 53.927 54.000 0.072 0.000 0.877 133 D CB 1.393 42.214 40.800 0.034 0.000 1.082 133 D HN 0.693 nan 8.370 nan 0.000 0.537 134 A N 4.375 127.225 122.820 0.051 0.000 1.954 134 A HA -0.318 4.004 4.320 0.004 0.000 0.222 134 A C 1.646 179.241 177.584 0.018 0.000 1.199 134 A CA 1.928 53.979 52.037 0.024 0.000 0.657 134 A CB -0.479 18.528 19.000 0.012 0.000 0.823 134 A HN 0.639 nan 8.150 nan 0.000 0.463 135 N N -0.955 117.752 118.700 0.012 0.000 2.515 135 N HA 0.032 4.775 4.740 0.004 0.000 0.185 135 N C 1.135 176.647 175.510 0.003 0.000 1.109 135 N CA 0.857 53.908 53.050 0.003 0.000 0.903 135 N CB 0.068 38.552 38.487 -0.004 0.000 0.969 135 N HN 0.571 nan 8.380 nan 0.000 0.450 136 K N 0.025 120.429 120.400 0.008 0.000 2.358 136 K HA 0.245 4.567 4.320 0.004 0.000 0.200 136 K C -0.223 176.356 176.600 -0.034 0.000 1.030 136 K CA -0.061 56.223 56.287 -0.006 0.000 1.097 136 K CB 0.824 33.328 32.500 0.006 0.000 0.862 136 K HN 0.154 nan 8.250 nan 0.000 0.534 137 I N 2.512 123.068 120.570 -0.024 0.000 2.452 137 I HA 0.024 4.196 4.170 0.004 0.000 0.287 137 I C 0.013 176.066 176.117 -0.106 0.000 1.079 137 I CA -0.361 60.873 61.300 -0.111 0.000 1.387 137 I CB 0.953 38.893 38.000 -0.100 0.000 1.404 137 I HN -0.246 nan 8.210 nan 0.000 0.522 138 V N 7.727 127.397 119.914 -0.406 0.000 2.509 138 V HA 0.191 4.314 4.120 0.004 0.000 0.284 138 V C -0.688 175.155 176.094 -0.419 0.000 1.047 138 V CA -0.431 61.645 62.300 -0.373 0.000 0.952 138 V CB 1.102 32.549 31.823 -0.627 0.000 0.988 138 V HN 0.363 nan 8.190 nan 0.000 0.469 139 Y N 1.650 121.823 120.300 -0.212 0.000 2.345 139 Y HA 0.433 4.985 4.550 0.004 0.000 0.331 139 Y C 0.658 176.539 175.900 -0.032 0.000 0.959 139 Y CA -0.741 57.300 58.100 -0.099 0.000 1.204 139 Y CB 1.674 40.123 38.460 -0.019 0.000 1.135 139 Y HN 0.533 nan 8.280 nan 0.000 0.477 140 T N 4.316 118.898 114.554 0.047 0.000 2.733 140 T HA 0.469 4.821 4.350 0.004 0.000 0.294 140 T C -0.138 174.553 174.700 -0.015 0.000 0.956 140 T CA -0.470 61.638 62.100 0.014 0.000 0.987 140 T CB 0.318 69.204 68.868 0.031 0.000 0.920 140 T HN 0.240 nan 8.240 nan 0.000 0.470 141 V N 4.882 124.781 119.914 -0.024 0.000 2.532 141 V HA 0.502 4.624 4.120 0.004 0.000 0.295 141 V C 0.164 176.050 176.094 -0.347 0.000 1.041 141 V CA -0.804 61.418 62.300 -0.129 0.000 0.926 141 V CB 1.645 33.523 31.823 0.091 0.000 0.992 141 V HN 0.719 nan 8.190 nan 0.000 0.457 142 K N 2.658 122.600 120.400 -0.763 0.000 2.375 142 K HA 0.797 5.119 4.320 0.004 0.000 0.249 142 K C -1.645 174.434 176.600 -0.868 0.000 0.942 142 K CA -0.752 54.971 56.287 -0.941 0.000 0.806 142 K CB 2.657 34.294 32.500 -1.439 0.000 1.227 142 K HN 0.418 nan 8.250 nan 0.000 0.430 143 V N 1.671 121.327 119.914 -0.430 0.000 2.540 143 V HA 0.420 4.543 4.120 0.004 0.000 0.302 143 V C -0.654 175.435 176.094 -0.008 0.000 1.035 143 V CA -0.704 61.496 62.300 -0.167 0.000 0.873 143 V CB 1.645 33.396 31.823 -0.119 0.000 0.992 143 V HN 0.835 nan 8.190 nan 0.000 0.428 144 E N 5.272 125.573 120.200 0.169 0.000 2.321 144 E HA 0.512 4.864 4.350 0.004 0.000 0.278 144 E C -2.930 173.774 176.600 0.173 0.000 0.902 144 E CA -1.943 54.583 56.400 0.209 0.000 0.758 144 E CB 3.371 33.296 29.700 0.375 0.000 1.213 144 E HN 0.398 nan 8.360 nan 0.000 0.426 145 P HA 0.001 nan 4.420 nan 0.000 0.271 145 P C -1.304 176.133 177.300 0.229 0.000 1.244 145 P CA 0.474 63.662 63.100 0.148 0.000 0.793 145 P CB 0.255 32.031 31.700 0.127 0.000 0.984 146 H N -1.341 117.762 119.070 0.056 0.000 4.237 146 H HA -0.146 4.413 4.556 0.004 0.000 0.290 146 H C -0.609 174.736 175.328 0.028 0.000 0.689 146 H CA 0.666 56.738 56.048 0.040 0.000 0.817 146 H CB -1.106 28.674 29.762 0.031 0.000 1.217 146 H HN 0.537 nan 8.280 nan 0.000 0.320 161 K N 2.157 122.537 120.400 -0.033 0.000 2.395 161 K HA 0.718 5.041 4.320 0.004 0.000 0.247 161 K C -0.927 175.605 176.600 -0.114 0.000 0.973 161 K CA -1.187 55.065 56.287 -0.060 0.000 0.828 161 K CB 2.610 35.080 32.500 -0.052 0.000 1.272 161 K HN 0.511 nan 8.250 nan 0.000 0.439 162 T N 0.677 115.166 114.554 -0.107 0.000 2.876 162 T HA 0.667 5.019 4.350 0.004 0.000 0.289 162 T C -1.454 173.155 174.700 -0.151 0.000 1.014 162 T CA -0.700 61.316 62.100 -0.140 0.000 0.986 162 T CB 1.673 70.477 68.868 -0.107 0.000 1.021 162 T HN 0.672 nan 8.240 nan 0.000 0.458 163 A N 1.973 124.679 122.820 -0.191 0.000 2.437 163 A HA 0.746 5.068 4.320 0.004 0.000 0.293 163 A C -0.504 176.799 177.584 -0.468 0.000 1.038 163 A CA -0.697 51.149 52.037 -0.318 0.000 0.708 163 A CB 1.437 20.288 19.000 -0.249 0.000 1.251 163 A HN 0.643 nan 8.150 nan 0.000 0.409 164 S N 1.048 116.393 115.700 -0.590 0.000 2.509 164 S HA 0.869 5.342 4.470 0.004 0.000 0.297 164 S C -0.959 173.165 174.600 -0.793 0.000 1.118 164 S CA -0.150 57.753 58.200 -0.495 0.000 1.074 164 S CB 0.550 63.606 63.200 -0.239 0.000 1.038 164 S HN 0.470 nan 8.310 nan 0.000 0.498 165 F N 0.715 120.646 119.950 -0.030 0.000 2.611 165 F HA 0.747 5.277 4.527 0.004 0.000 0.324 165 F C 0.725 176.504 175.800 -0.036 0.000 1.061 165 F CA -0.628 57.339 58.000 -0.056 0.000 0.954 165 F CB 2.145 41.085 39.000 -0.101 0.000 1.301 165 F HN 0.612 nan 8.300 nan 0.000 0.482 166 T N -2.730 111.893 114.554 0.114 0.000 2.787 166 T HA 0.466 4.819 4.350 0.004 0.000 0.297 166 T C 0.596 175.269 174.700 -0.045 0.000 1.221 166 T CA -0.729 61.389 62.100 0.031 0.000 1.006 166 T CB 1.000 69.877 68.868 0.014 0.000 1.328 166 T HN 0.499 nan 8.240 nan 0.000 0.509 167 I N 0.720 121.246 120.570 -0.073 0.000 2.248 167 I HA -0.198 3.974 4.170 0.004 0.000 0.248 167 I C 2.478 178.563 176.117 -0.053 0.000 1.107 167 I CA 1.574 62.819 61.300 -0.091 0.000 1.373 167 I CB -0.302 37.657 38.000 -0.069 0.000 1.055 167 I HN 0.671 nan 8.210 nan 0.000 0.418 168 S N -1.057 114.626 115.700 -0.027 0.000 2.439 168 S HA 0.002 4.474 4.470 0.004 0.000 0.224 168 S C 1.148 175.747 174.600 -0.001 0.000 1.029 168 S CA 0.213 58.404 58.200 -0.016 0.000 0.946 168 S CB 0.111 63.303 63.200 -0.013 0.000 0.797 168 S HN 0.283 nan 8.310 nan 0.000 0.504 169 S N 1.246 116.956 115.700 0.016 0.000 2.434 169 S HA 0.317 4.790 4.470 0.004 0.000 0.318 169 S C 0.404 175.094 174.600 0.150 0.000 1.062 169 S CA -0.592 57.636 58.200 0.046 0.000 1.116 169 S CB 0.734 63.937 63.200 0.005 0.000 0.977 169 S HN 0.447 nan 8.310 nan 0.000 0.480 170 E N 3.128 123.404 120.200 0.127 0.000 2.434 170 E HA 0.218 4.571 4.350 0.004 0.000 0.207 170 E C 0.056 176.746 176.600 0.150 0.000 0.929 170 E CA -0.006 56.467 56.400 0.120 0.000 1.001 170 E CB 0.307 29.995 29.700 -0.019 0.000 1.016 170 E HN 0.287 nan 8.360 nan 0.000 0.502 171 K N 0.936 121.428 120.400 0.154 0.000 2.259 171 K HA 0.400 4.722 4.320 0.004 0.000 0.252 171 K C -1.241 175.453 176.600 0.157 0.000 0.936 171 K CA -0.233 56.134 56.287 0.133 0.000 0.810 171 K CB 1.910 34.441 32.500 0.052 0.000 1.143 171 K HN -0.014 nan 8.250 nan 0.000 0.427 172 T N 2.324 116.976 114.554 0.163 0.000 2.853 172 T HA 0.486 4.838 4.350 0.004 0.000 0.311 172 T C -0.838 173.901 174.700 0.066 0.000 1.307 172 T CA -0.732 61.423 62.100 0.093 0.000 1.019 172 T CB 1.195 70.104 68.868 0.069 0.000 1.264 172 T HN 0.299 nan 8.240 nan 0.000 0.497 173 I N 2.254 122.841 120.570 0.028 0.000 2.406 173 I HA 0.495 4.668 4.170 0.004 0.000 0.290 173 I C -0.622 175.500 176.117 0.009 0.000 0.999 173 I CA -0.698 60.615 61.300 0.021 0.000 1.124 173 I CB 1.450 39.459 38.000 0.014 0.000 1.289 173 I HN 0.488 nan 8.210 nan 0.000 0.441 174 L N 4.797 126.027 121.223 0.011 0.000 2.342 174 L HA 0.510 4.853 4.340 0.004 0.000 0.271 174 L C -0.012 176.863 176.870 0.009 0.000 1.008 174 L CA -0.506 54.334 54.840 0.000 0.000 0.818 174 L CB 2.433 44.487 42.059 -0.008 0.000 1.296 174 L HN 0.513 nan 8.230 nan 0.000 0.427 175 T N 3.239 117.798 114.554 0.008 0.000 2.853 175 T HA 0.356 4.708 4.350 0.004 0.000 0.317 175 T C 0.528 175.246 174.700 0.030 0.000 1.059 175 T CA -0.219 61.895 62.100 0.022 0.000 0.954 175 T CB 0.395 69.273 68.868 0.018 0.000 0.994 175 T HN 0.456 nan 8.240 nan 0.000 0.479 176 M N 2.862 122.493 119.600 0.052 0.000 2.853 176 M HA 0.244 4.727 4.480 0.004 0.000 0.274 176 M C 1.639 178.022 176.300 0.140 0.000 1.289 176 M CA -0.204 55.138 55.300 0.070 0.000 1.031 176 M CB -0.460 32.154 32.600 0.023 0.000 1.352 176 M HN 0.968 nan 8.290 nan 0.000 0.485 177 G N 1.194 110.050 108.800 0.094 0.000 2.672 177 G HA2 -0.378 3.584 3.960 0.004 0.000 0.332 177 G HA3 -0.378 3.584 3.960 0.004 0.000 0.332 177 G C 0.739 175.695 174.900 0.093 0.000 1.213 177 G CA 0.836 45.987 45.100 0.084 0.000 0.980 177 G HN 0.556 nan 8.290 nan 0.000 0.548 178 E N -0.350 119.905 120.200 0.092 0.000 2.187 178 E HA -0.203 4.149 4.350 0.004 0.000 0.199 178 E C 2.163 178.710 176.600 -0.089 0.000 1.004 178 E CA 1.913 58.305 56.400 -0.013 0.000 0.813 178 E CB -0.173 29.485 29.700 -0.070 0.000 0.736 178 E HN 0.660 nan 8.360 nan 0.000 0.468 179 Y N -0.354 119.945 120.300 -0.001 0.000 2.523 179 Y HA 0.129 4.681 4.550 0.004 0.000 0.279 179 Y C 1.559 177.456 175.900 -0.004 0.000 1.139 179 Y CA 0.527 58.624 58.100 -0.006 0.000 1.296 179 Y CB 0.361 38.815 38.460 -0.009 0.000 1.045 179 Y HN 0.099 nan 8.280 nan 0.000 0.538 180 G N 0.197 109.076 108.800 0.132 0.000 2.553 180 G HA2 -0.253 3.710 3.960 0.004 0.000 0.242 180 G HA3 -0.253 3.710 3.960 0.004 0.000 0.242 180 G C -1.042 173.902 174.900 0.074 0.000 1.277 180 G CA -0.357 44.788 45.100 0.076 0.000 0.910 180 G HN 0.118 nan 8.290 nan 0.000 0.576 181 D N 1.389 121.819 120.400 0.050 0.000 2.316 181 D HA 0.449 5.091 4.640 0.004 0.000 0.245 181 D C 0.707 177.031 176.300 0.041 0.000 1.171 181 D CA 0.606 54.629 54.000 0.038 0.000 0.856 181 D CB 1.279 42.095 40.800 0.026 0.000 1.090 181 D HN 1.099 nan 8.370 nan 0.000 0.476 182 V N 0.406 120.341 119.914 0.035 0.000 2.513 182 V HA 0.637 4.760 4.120 0.004 0.000 0.299 182 V C 0.166 176.273 176.094 0.020 0.000 1.035 182 V CA -0.938 61.378 62.300 0.027 0.000 0.889 182 V CB 1.669 33.499 31.823 0.011 0.000 0.988 182 V HN 0.435 nan 8.190 nan 0.000 0.440 183 S N 5.757 121.469 115.700 0.019 0.000 2.499 183 S HA 0.721 5.193 4.470 0.004 0.000 0.279 183 S C -0.595 174.015 174.600 0.017 0.000 1.219 183 S CA -0.655 57.558 58.200 0.021 0.000 1.062 183 S CB 0.911 64.121 63.200 0.017 0.000 0.978 183 S HN 0.849 nan 8.310 nan 0.000 0.489 184 L N 3.719 124.965 121.223 0.039 0.000 2.325 184 L HA 0.554 4.896 4.340 0.004 0.000 0.281 184 L C -0.810 176.058 176.870 -0.004 0.000 1.004 184 L CA -0.653 54.203 54.840 0.026 0.000 0.823 184 L CB 1.635 43.770 42.059 0.126 0.000 1.236 184 L HN 0.685 nan 8.230 nan 0.000 0.415 185 L N 4.241 125.398 121.223 -0.109 0.000 2.345 185 L HA 0.478 4.821 4.340 0.004 0.000 0.274 185 L C -1.299 175.381 176.870 -0.317 0.000 0.999 185 L CA -0.281 54.468 54.840 -0.153 0.000 0.849 185 L CB 1.177 43.183 42.059 -0.088 0.000 1.220 185 L HN 0.672 nan 8.230 nan 0.000 0.422 186 c N 4.176 122.420 118.600 -0.593 0.000 2.301 186 c HA 0.415 4.987 4.570 0.004 0.000 0.323 186 c C 0.394 174.180 174.090 -0.507 0.000 1.265 186 c CA -0.817 55.079 56.329 -0.722 0.000 1.503 186 c CB 1.065 42.705 42.510 -1.450 0.000 2.195 186 c HN 0.740 nan 8.230 nan 0.000 0.477 187 R N 2.889 123.183 120.500 -0.343 0.000 2.216 187 R HA 0.480 4.822 4.340 0.004 0.000 0.332 187 R C -0.393 175.679 176.300 -0.380 0.000 1.056 187 R CA -0.131 55.796 56.100 -0.288 0.000 0.901 187 R CB 0.520 30.703 30.300 -0.197 0.000 1.039 187 R HN 0.651 nan 8.270 nan 0.000 0.456 188 V N 3.244 122.878 119.914 -0.467 0.000 2.881 188 V HA 0.485 4.608 4.120 0.004 0.000 0.303 188 V C -0.010 175.705 176.094 -0.633 0.000 1.070 188 V CA 0.325 62.165 62.300 -0.768 0.000 1.074 188 V CB 1.463 32.689 31.823 -0.995 0.000 1.012 188 V HN 0.958 nan 8.190 nan 0.000 0.482 189 A N 3.164 125.580 122.820 -0.674 0.000 2.485 189 A HA 0.566 4.888 4.320 0.004 0.000 0.285 189 A C -0.417 177.095 177.584 -0.121 0.000 1.045 189 A CA -0.314 51.481 52.037 -0.404 0.000 0.792 189 A CB 1.511 20.157 19.000 -0.589 0.000 1.307 189 A HN 0.773 nan 8.150 nan 0.000 0.406 190 S N 1.309 117.016 115.700 0.011 0.000 2.548 190 S HA 0.465 4.938 4.470 0.004 0.000 0.277 190 S C 1.295 175.923 174.600 0.047 0.000 1.315 190 S CA 0.442 58.691 58.200 0.081 0.000 1.050 190 S CB 0.846 64.065 63.200 0.031 0.000 0.918 190 S HN 1.580 nan 8.310 nan 0.000 0.497 191 G N 3.066 111.896 108.800 0.050 0.000 3.141 191 G HA2 0.330 4.292 3.960 0.004 0.000 0.218 191 G HA3 0.330 4.292 3.960 0.004 0.000 0.218 191 G C -0.251 174.676 174.900 0.044 0.000 1.170 191 G CA -0.043 45.098 45.100 0.067 0.000 0.769 191 G HN 0.617 nan 8.290 nan 0.000 0.546 192 V N 0.284 120.205 119.914 0.011 0.000 2.604 192 V HA 0.271 4.394 4.120 0.004 0.000 0.305 192 V C -0.931 175.165 176.094 0.004 0.000 1.043 192 V CA -1.241 61.065 62.300 0.011 0.000 0.888 192 V CB 2.210 34.023 31.823 -0.018 0.000 0.995 192 V HN 0.041 nan 8.190 nan 0.000 0.429 193 D N 3.477 123.888 120.400 0.018 0.000 2.455 193 D HA 0.173 4.815 4.640 0.004 0.000 0.234 193 D C 1.180 177.482 176.300 0.004 0.000 1.224 193 D CA 0.226 54.232 54.000 0.010 0.000 0.999 193 D CB 0.601 41.408 40.800 0.012 0.000 1.072 193 D HN 0.497 nan 8.370 nan 0.000 0.514 194 L N 2.649 123.876 121.223 0.007 0.000 2.043 194 L HA -0.250 4.092 4.340 0.004 0.000 0.212 194 L C 2.511 179.410 176.870 0.049 0.000 1.075 194 L CA 1.462 56.327 54.840 0.042 0.000 0.752 194 L CB -0.477 41.595 42.059 0.023 0.000 0.891 194 L HN 0.373 nan 8.230 nan 0.000 0.432 195 A N -0.658 122.175 122.820 0.021 0.000 1.940 195 A HA -0.210 4.112 4.320 0.004 0.000 0.219 195 A C 2.051 179.627 177.584 -0.013 0.000 1.176 195 A CA 1.479 53.525 52.037 0.014 0.000 0.631 195 A CB -0.327 18.682 19.000 0.014 0.000 0.814 195 A HN 0.482 nan 8.150 nan 0.000 0.446 196 Q N 0.025 119.785 119.800 -0.067 0.000 2.280 196 Q HA 0.101 4.444 4.340 0.004 0.000 0.202 196 Q C -0.418 175.413 176.000 -0.282 0.000 0.903 196 Q CA 0.326 55.994 55.803 -0.225 0.000 0.948 196 Q CB 0.079 28.611 28.738 -0.344 0.000 1.058 196 Q HN 0.525 nan 8.270 nan 0.000 0.493 197 T N 0.339 114.846 114.554 -0.079 0.000 2.888 197 T HA 0.600 4.953 4.350 0.004 0.000 0.284 197 T C -0.424 174.286 174.700 0.016 0.000 1.017 197 T CA -0.454 61.645 62.100 -0.002 0.000 1.022 197 T CB 2.250 71.183 68.868 0.109 0.000 1.013 197 T HN -0.203 nan 8.240 nan 0.000 0.465 198 V N 3.359 123.277 119.914 0.005 0.000 2.777 198 V HA 0.375 4.498 4.120 0.004 0.000 0.306 198 V C -0.913 175.151 176.094 -0.051 0.000 1.112 198 V CA -0.965 61.266 62.300 -0.115 0.000 0.917 198 V CB 2.058 33.702 31.823 -0.299 0.000 1.018 198 V HN 0.743 nan 8.190 nan 0.000 0.426 199 I N 5.139 125.668 120.570 -0.068 0.000 2.301 199 I HA 0.295 4.467 4.170 0.004 0.000 0.292 199 I C -0.158 176.052 176.117 0.155 0.000 1.046 199 I CA -0.269 61.070 61.300 0.065 0.000 1.282 199 I CB 1.109 39.140 38.000 0.051 0.000 1.409 199 I HN 0.426 nan 8.210 nan 0.000 0.484 200 L N 7.790 129.175 121.223 0.269 0.000 2.276 200 L HA 0.394 4.736 4.340 0.004 0.000 0.286 200 L C -0.033 177.132 176.870 0.491 0.000 1.061 200 L CA 0.349 55.439 54.840 0.417 0.000 0.807 200 L CB 0.672 43.042 42.059 0.519 0.000 1.177 200 L HN 0.618 nan 8.230 nan 0.000 0.429 201 E N 4.268 124.740 120.200 0.454 0.000 2.272 201 E HA 0.500 4.853 4.350 0.004 0.000 0.269 201 E C -1.497 175.331 176.600 0.380 0.000 0.877 201 E CA -0.712 55.914 56.400 0.376 0.000 0.755 201 E CB 1.526 31.410 29.700 0.307 0.000 1.192 201 E HN 0.617 nan 8.360 nan 0.000 0.422 202 L N 2.193 123.622 121.223 0.344 0.000 2.358 202 L HA 0.411 4.753 4.340 0.004 0.000 0.268 202 L C 0.374 177.366 176.870 0.203 0.000 1.032 202 L CA -1.033 53.985 54.840 0.297 0.000 0.805 202 L CB 1.044 43.303 42.059 0.333 0.000 1.253 202 L HN 0.523 nan 8.230 nan 0.000 0.452 203 D N 0.991 121.500 120.400 0.181 0.000 2.354 203 D HA 0.129 4.772 4.640 0.004 0.000 0.238 203 D C 0.491 176.852 176.300 0.102 0.000 1.250 203 D CA 0.137 54.221 54.000 0.140 0.000 0.911 203 D CB 0.668 41.548 40.800 0.134 0.000 1.163 203 D HN 0.534 nan 8.370 nan 0.000 0.456 204 K N -0.428 120.021 120.400 0.083 0.000 2.351 204 K HA 0.266 4.588 4.320 0.004 0.000 0.255 204 K C 1.198 177.830 176.600 0.053 0.000 1.108 204 K CA 0.989 57.310 56.287 0.056 0.000 0.813 204 K CB -1.680 30.851 32.500 0.050 0.000 1.073 204 K HN 0.927 nan 8.250 nan 0.000 0.511 205 T N -3.080 111.498 114.554 0.039 0.000 4.210 205 T HA 0.115 4.468 4.350 0.004 0.000 0.329 205 T C 1.916 176.639 174.700 0.038 0.000 0.793 205 T CA 2.377 64.499 62.100 0.037 0.000 1.935 205 T CB -2.578 66.317 68.868 0.045 0.000 1.918 205 T HN 2.121 nan 8.240 nan 0.000 0.875 206 V N -1.155 118.777 119.914 0.030 0.000 2.251 206 V HA 0.486 4.608 4.120 0.004 0.000 0.230 206 V C 1.857 177.960 176.094 0.014 0.000 1.032 206 V CA 3.771 66.085 62.300 0.024 0.000 0.997 206 V CB -1.312 30.512 31.823 0.001 0.000 0.643 206 V HN 2.587 nan 8.190 nan 0.000 0.462 211 T N -2.897 111.302 114.554 -0.592 0.000 3.130 211 T HA 0.675 5.027 4.350 0.004 0.000 0.288 211 T C 0.179 174.571 174.700 -0.513 0.000 0.936 211 T CA 0.432 62.298 62.100 -0.389 0.000 0.897 211 T CB 0.338 69.132 68.868 -0.123 0.000 1.178 211 T HN 0.692 nan 8.240 nan 0.000 0.543 212 A N 0.612 122.880 122.820 -0.920 0.000 2.455 212 A HA 0.698 5.020 4.320 0.004 0.000 0.300 212 A C -1.614 175.581 177.584 -0.649 0.000 1.040 212 A CA -0.950 50.798 52.037 -0.481 0.000 0.697 212 A CB 1.617 20.440 19.000 -0.295 0.000 1.265 212 A HN 0.403 nan 8.150 nan 0.000 0.407 213 W N 0.311 121.611 121.300 0.000 0.000 2.962 213 W HA 0.454 5.117 4.660 0.004 0.000 0.341 213 W C -0.314 176.210 176.519 0.007 0.000 1.155 213 W CA -0.522 56.814 57.345 -0.015 0.000 1.165 213 W CB 2.114 31.571 29.460 -0.005 0.000 1.435 213 W HN 0.785 nan 8.180 nan 0.000 0.546 214 Q N 2.484 122.429 119.800 0.242 0.000 2.430 214 Q HA 0.364 4.706 4.340 0.004 0.000 0.245 214 Q C -0.329 175.756 176.000 0.142 0.000 1.021 214 Q CA -0.160 55.747 55.803 0.173 0.000 0.867 214 Q CB 1.100 29.926 28.738 0.147 0.000 1.210 214 Q HN 0.409 nan 8.270 nan 0.000 0.487 215 V N 0.053 120.048 119.914 0.135 0.000 3.177 215 V HA 0.500 4.622 4.120 0.004 0.000 0.319 215 V C -0.409 175.786 176.094 0.168 0.000 1.125 215 V CA -0.947 61.406 62.300 0.088 0.000 1.029 215 V CB 1.713 33.600 31.823 0.108 0.000 1.119 215 V HN 0.717 nan 8.190 nan 0.000 0.452 216 H N 1.039 120.185 119.070 0.126 0.000 2.548 216 H HA 0.364 4.922 4.556 0.004 0.000 0.331 216 H C 1.246 176.752 175.328 0.297 0.000 1.093 216 H CA 0.671 56.829 56.048 0.183 0.000 1.367 216 H CB 1.551 31.404 29.762 0.152 0.000 1.455 216 H HN 0.918 nan 8.280 nan 0.000 0.519 217 R N 3.203 123.839 120.500 0.226 0.000 2.113 217 R HA -0.180 4.163 4.340 0.004 0.000 0.244 217 R C 0.730 177.312 176.300 0.469 0.000 1.142 217 R CA 2.334 58.622 56.100 0.313 0.000 0.953 217 R CB 0.012 30.393 30.300 0.136 0.000 0.860 217 R HN 0.610 nan 8.270 nan 0.000 0.438 218 D N -0.728 120.033 120.400 0.602 0.000 2.178 218 D HA -0.184 4.458 4.640 0.004 0.000 0.201 218 D C 1.413 177.888 176.300 0.292 0.000 0.980 218 D CA 1.147 55.352 54.000 0.341 0.000 0.842 218 D CB -0.389 40.533 40.800 0.203 0.000 0.948 218 D HN 0.435 nan 8.370 nan 0.000 0.472 219 W N 0.554 121.964 121.300 0.184 0.000 2.379 219 W HA -0.168 4.494 4.660 0.003 0.000 0.307 219 W C 2.103 178.701 176.519 0.132 0.000 1.200 219 W CA 0.864 58.275 57.345 0.109 0.000 1.297 219 W CB -0.640 28.893 29.460 0.120 0.000 1.140 219 W HN -0.097 nan 8.180 nan 0.000 0.507 220 F N 1.822 122.004 119.950 0.387 0.000 2.095 220 F HA -0.254 4.275 4.527 0.003 0.000 0.298 220 F C 1.992 177.848 175.800 0.093 0.000 1.104 220 F CA 2.693 60.833 58.000 0.233 0.000 1.232 220 F CB -1.078 38.138 39.000 0.359 0.000 0.987 220 F HN -0.086 nan 8.300 nan 0.000 0.475 221 N N -0.356 118.429 118.700 0.140 0.000 2.223 221 N HA -0.180 4.562 4.740 0.004 0.000 0.185 221 N C 0.606 176.017 175.510 -0.164 0.000 1.016 221 N CA 1.159 54.197 53.050 -0.020 0.000 0.863 221 N CB -0.132 38.398 38.487 0.072 0.000 0.983 221 N HN 0.285 nan 8.380 nan 0.000 0.429 222 D N 0.526 120.800 120.400 -0.211 0.000 2.328 222 D HA 0.088 4.730 4.640 0.004 0.000 0.221 222 D C -0.003 176.050 176.300 -0.411 0.000 1.072 222 D CA 0.069 53.914 54.000 -0.258 0.000 0.850 222 D CB 0.121 40.806 40.800 -0.191 0.000 0.922 222 D HN 0.241 nan 8.370 nan 0.000 0.516 223 L N 1.258 122.100 121.223 -0.635 0.000 2.513 223 L HA 0.058 4.400 4.340 0.004 0.000 0.272 223 L C 0.970 177.498 176.870 -0.569 0.000 1.187 223 L CA -0.301 54.050 54.840 -0.815 0.000 0.895 223 L CB 0.504 41.766 42.059 -1.329 0.000 1.147 223 L HN -0.055 nan 8.230 nan 0.000 0.483 224 A N 7.111 129.693 122.820 -0.395 0.000 3.063 224 A HA 0.517 4.839 4.320 0.004 0.000 0.263 224 A C -0.088 177.395 177.584 -0.169 0.000 1.736 224 A CA -0.081 51.828 52.037 -0.215 0.000 1.408 224 A CB -0.637 18.267 19.000 -0.161 0.000 1.108 224 A HN 0.622 nan 8.150 nan 0.000 0.621 225 L N 0.082 121.219 121.223 -0.142 0.000 2.327 225 L HA 0.478 4.821 4.340 0.004 0.000 0.258 225 L C -2.632 174.409 176.870 0.285 0.000 1.024 225 L CA -2.671 52.161 54.840 -0.013 0.000 0.825 225 L CB 2.648 44.623 42.059 -0.139 0.000 1.386 225 L HN 0.099 nan 8.230 nan 0.000 0.417 226 P HA 0.050 nan 4.420 nan 0.000 0.269 226 P C -1.428 176.225 177.300 0.587 0.000 1.209 226 P CA -0.014 63.230 63.100 0.240 0.000 0.776 226 P CB 0.379 32.041 31.700 -0.063 0.000 0.876 227 W N 1.430 123.024 121.300 0.490 0.000 3.042 227 W HA 0.695 5.357 4.660 0.005 0.000 0.342 227 W C -1.437 175.179 176.519 0.161 0.000 1.240 227 W CA -0.967 56.621 57.345 0.405 0.000 1.166 227 W CB 1.117 30.579 29.460 0.004 0.000 1.469 227 W HN 0.460 nan 8.180 nan 0.000 0.579 228 K N 0.068 120.490 120.400 0.037 0.000 2.711 228 K HA 0.409 4.732 4.320 0.004 0.000 0.294 228 K C -1.909 174.687 176.600 -0.005 0.000 1.037 228 K CA -0.865 55.227 56.287 -0.326 0.000 0.858 228 K CB 1.990 34.022 32.500 -0.780 0.000 1.521 228 K HN 0.672 nan 8.250 nan 0.000 0.386 229 H N 0.256 119.258 119.070 -0.114 0.000 2.496 229 H HA 0.131 4.689 4.556 0.004 0.000 0.342 229 H C -0.405 174.834 175.328 -0.148 0.000 1.170 229 H CA -0.944 55.063 56.048 -0.069 0.000 1.274 229 H CB 1.624 31.376 29.762 -0.017 0.000 1.538 229 H HN 0.687 nan 8.280 nan 0.000 0.542 230 E N 0.638 120.842 120.200 0.008 0.000 2.413 230 E HA 0.206 4.558 4.350 0.004 0.000 0.263 230 E C 0.712 177.286 176.600 -0.044 0.000 1.015 230 E CA 0.276 56.645 56.400 -0.051 0.000 0.916 230 E CB 0.684 30.355 29.700 -0.049 0.000 0.947 230 E HN 0.883 nan 8.360 nan 0.000 0.440 231 G N 2.059 110.819 108.800 -0.067 0.000 2.358 231 G HA2 -0.326 3.636 3.960 0.004 0.000 0.224 231 G HA3 -0.326 3.636 3.960 0.004 0.000 0.224 231 G C 0.443 175.292 174.900 -0.085 0.000 1.073 231 G CA -0.080 44.986 45.100 -0.056 0.000 0.635 231 G HN 1.132 nan 8.290 nan 0.000 0.509 232 A N 0.417 123.167 122.820 -0.118 0.000 2.462 232 A HA 0.636 4.959 4.320 0.004 0.000 0.243 232 A C 1.099 178.548 177.584 -0.225 0.000 1.076 232 A CA 1.428 53.364 52.037 -0.169 0.000 0.773 232 A CB 0.740 19.605 19.000 -0.225 0.000 1.010 232 A HN 0.628 nan 8.150 nan 0.000 0.493 233 Q N 1.136 120.824 119.800 -0.186 0.000 2.297 233 Q HA -0.007 4.336 4.340 0.004 0.000 0.203 233 Q C -0.038 175.829 176.000 -0.222 0.000 0.931 233 Q CA 0.367 56.066 55.803 -0.172 0.000 0.885 233 Q CB 0.106 28.791 28.738 -0.089 0.000 0.991 233 Q HN 0.867 nan 8.270 nan 0.000 0.498 234 N N -0.731 117.832 118.700 -0.228 0.000 2.477 234 N HA 0.177 4.919 4.740 0.004 0.000 0.284 234 N C -1.327 173.976 175.510 -0.345 0.000 1.182 234 N CA -0.197 52.745 53.050 -0.179 0.000 0.949 234 N CB 0.448 38.884 38.487 -0.085 0.000 1.204 234 N HN 0.074 nan 8.380 nan 0.000 0.526 235 W N -0.002 121.200 121.300 -0.164 0.000 2.509 235 W HA 0.412 5.074 4.660 0.003 0.000 0.351 235 W C 0.333 176.641 176.519 -0.352 0.000 1.107 235 W CA -0.590 56.608 57.345 -0.245 0.000 1.264 235 W CB 0.666 30.032 29.460 -0.157 0.000 1.312 235 W HN 0.157 nan 8.180 nan 0.000 0.608 236 N N 1.299 119.785 118.700 -0.357 0.000 2.456 236 N HA 0.152 4.894 4.740 0.004 0.000 0.296 236 N C -0.557 174.773 175.510 -0.299 0.000 1.102 236 N CA -0.570 52.144 53.050 -0.560 0.000 0.924 236 N CB 1.103 38.757 38.487 -1.389 0.000 1.186 236 N HN 0.527 nan 8.380 nan 0.000 0.492 237 N N -0.247 118.392 118.700 -0.102 0.000 2.721 237 N HA -0.225 4.517 4.740 0.004 0.000 0.249 237 N C 0.615 176.143 175.510 0.029 0.000 1.072 237 N CA 0.666 53.736 53.050 0.033 0.000 0.710 237 N CB -0.948 37.642 38.487 0.171 0.000 0.993 237 N HN 0.713 nan 8.380 nan 0.000 0.547 238 A N 0.775 123.599 122.820 0.006 0.000 2.070 238 A HA -0.210 4.113 4.320 0.004 0.000 0.220 238 A C 2.039 179.610 177.584 -0.021 0.000 1.159 238 A CA 1.599 53.627 52.037 -0.014 0.000 0.656 238 A CB -0.219 18.782 19.000 0.001 0.000 0.800 238 A HN 0.584 nan 8.150 nan 0.000 0.453 239 E N 0.721 120.926 120.200 0.009 0.000 2.515 239 E HA -0.163 4.190 4.350 0.004 0.000 0.201 239 E C 1.402 178.001 176.600 -0.002 0.000 1.071 239 E CA 0.596 57.004 56.400 0.013 0.000 0.880 239 E CB -0.529 29.203 29.700 0.053 0.000 0.828 239 E HN 0.669 nan 8.360 nan 0.000 0.540 240 R N 0.041 120.539 120.500 -0.003 0.000 2.280 240 R HA 0.179 4.522 4.340 0.004 0.000 0.207 240 R C 1.547 177.823 176.300 -0.040 0.000 1.043 240 R CA 0.598 56.692 56.100 -0.011 0.000 1.006 240 R CB 0.107 30.413 30.300 0.009 0.000 0.885 240 R HN 0.205 nan 8.270 nan 0.000 0.467 241 L N -0.312 120.877 121.223 -0.057 0.000 3.086 241 L HA 0.254 4.596 4.340 0.004 0.000 0.274 241 L C -0.742 176.081 176.870 -0.079 0.000 1.184 241 L CA -0.168 54.631 54.840 -0.069 0.000 1.002 241 L CB 1.692 43.701 42.059 -0.083 0.000 1.383 241 L HN -0.179 nan 8.230 nan 0.000 0.582 242 V N 0.060 119.916 119.914 -0.096 0.000 2.443 242 V HA 0.350 4.473 4.120 0.004 0.000 0.293 242 V C -0.682 175.292 176.094 -0.201 0.000 1.021 242 V CA -0.526 61.671 62.300 -0.172 0.000 0.848 242 V CB 2.173 33.864 31.823 -0.221 0.000 0.998 242 V HN 0.087 nan 8.190 nan 0.000 0.424 243 E N 2.995 123.089 120.200 -0.176 0.000 2.199 243 E HA 0.648 5.000 4.350 0.004 0.000 0.269 243 E C -1.431 175.093 176.600 -0.127 0.000 0.899 243 E CA -0.543 55.809 56.400 -0.079 0.000 0.772 243 E CB 1.789 31.515 29.700 0.043 0.000 1.155 243 E HN 0.503 nan 8.360 nan 0.000 0.408 244 F N 1.142 121.150 119.950 0.097 0.000 2.379 244 F HA 0.491 5.020 4.527 0.004 0.000 0.332 244 F C 1.152 177.035 175.800 0.139 0.000 1.096 244 F CA -0.152 57.880 58.000 0.053 0.000 1.105 244 F CB 1.418 40.413 39.000 -0.008 0.000 1.189 244 F HN 0.473 nan 8.300 nan 0.000 0.515 245 G N 0.406 109.388 108.800 0.304 0.000 2.537 245 G HA2 0.579 4.541 3.960 0.004 0.000 0.297 245 G HA3 0.579 4.541 3.960 0.004 0.000 0.297 245 G C -0.868 174.097 174.900 0.108 0.000 1.310 245 G CA -0.630 44.666 45.100 0.325 0.000 1.027 245 G HN 0.870 nan 8.290 nan 0.000 0.505 246 A N 0.381 123.212 122.820 0.019 0.000 2.332 246 A HA 0.645 4.968 4.320 0.004 0.000 0.258 246 A C -1.809 175.559 177.584 -0.360 0.000 1.087 246 A CA -0.936 51.033 52.037 -0.114 0.000 0.802 246 A CB 0.237 19.190 19.000 -0.079 0.000 1.042 246 A HN 0.523 nan 8.150 nan 0.000 0.489 247 P HA 0.285 nan 4.420 nan 0.000 0.277 247 P C -1.178 175.831 177.300 -0.486 0.000 1.240 247 P CA 0.019 62.911 63.100 -0.346 0.000 0.798 247 P CB 0.666 32.265 31.700 -0.169 0.000 0.979 248 H N 1.212 120.272 119.070 -0.017 0.000 2.569 248 H HA 0.401 4.959 4.556 0.004 0.000 0.247 248 H C 1.143 176.447 175.328 -0.040 0.000 1.346 248 H CA 0.176 56.210 56.048 -0.023 0.000 1.502 248 H CB 0.755 30.508 29.762 -0.015 0.000 1.512 248 H HN 0.681 nan 8.280 nan 0.000 0.502 249 A N 2.262 125.102 122.820 0.032 0.000 4.599 249 A HA -0.353 3.970 4.320 0.004 0.000 0.336 249 A C 1.170 178.735 177.584 -0.033 0.000 1.823 249 A CA 2.565 54.591 52.037 -0.019 0.000 0.766 249 A CB -1.708 17.277 19.000 -0.025 0.000 1.419 249 A HN 0.911 nan 8.150 nan 0.000 0.464 250 V N -4.120 115.779 119.914 -0.026 0.000 2.915 250 V HA 0.717 4.839 4.120 0.004 0.000 0.364 250 V C -0.122 175.961 176.094 -0.018 0.000 1.354 250 V CA 0.360 62.639 62.300 -0.035 0.000 1.213 250 V CB 0.422 32.214 31.823 -0.053 0.000 1.268 250 V HN 0.617 nan 8.190 nan 0.000 0.557 251 K N 1.251 121.653 120.400 0.004 0.000 2.512 251 K HA 0.757 5.079 4.320 0.004 0.000 0.263 251 K C -1.443 175.156 176.600 -0.003 0.000 0.966 251 K CA -0.574 55.725 56.287 0.020 0.000 0.851 251 K CB 2.782 35.319 32.500 0.063 0.000 1.395 251 K HN 0.412 nan 8.250 nan 0.000 0.440 252 M N 2.030 121.628 119.600 -0.003 0.000 2.265 252 M HA 0.219 4.702 4.480 0.004 0.000 0.262 252 M C -1.621 174.680 176.300 0.001 0.000 1.026 252 M CA -0.453 54.829 55.300 -0.030 0.000 0.987 252 M CB 1.359 33.933 32.600 -0.044 0.000 1.937 252 M HN 0.405 nan 8.290 nan 0.000 0.481 253 D N 3.017 123.388 120.400 -0.048 0.000 2.362 253 D HA 0.391 5.033 4.640 0.004 0.000 0.242 253 D C -0.634 175.473 176.300 -0.322 0.000 1.132 253 D CA 0.027 53.894 54.000 -0.221 0.000 0.907 253 D CB 1.560 42.141 40.800 -0.365 0.000 1.195 253 D HN 0.348 nan 8.370 nan 0.000 0.429 254 V N 1.814 121.438 119.914 -0.483 0.000 2.531 254 V HA 0.232 4.354 4.120 0.004 0.000 0.301 254 V C -1.029 174.708 176.094 -0.594 0.000 1.034 254 V CA -0.850 61.134 62.300 -0.526 0.000 0.865 254 V CB 1.040 32.637 31.823 -0.377 0.000 0.995 254 V HN 0.355 nan 8.190 nan 0.000 0.424 255 Y N 2.495 122.674 120.300 -0.202 0.000 2.360 255 Y HA 0.446 4.999 4.550 0.004 0.000 0.337 255 Y C 0.590 176.403 175.900 -0.146 0.000 1.039 255 Y CA -0.832 57.189 58.100 -0.131 0.000 1.109 255 Y CB 1.260 39.664 38.460 -0.093 0.000 1.201 255 Y HN 0.570 nan 8.280 nan 0.000 0.458 256 N N 3.706 122.442 118.700 0.060 0.000 2.426 256 N HA 0.139 4.882 4.740 0.004 0.000 0.257 256 N C 0.401 175.925 175.510 0.024 0.000 1.002 256 N CA -0.013 53.047 53.050 0.017 0.000 0.942 256 N CB 0.851 39.364 38.487 0.044 0.000 1.112 256 N HN 0.841 nan 8.380 nan 0.000 0.499 257 L N 2.733 123.949 121.223 -0.011 0.000 2.642 257 L HA 0.011 4.353 4.340 0.004 0.000 0.236 257 L C 1.402 178.233 176.870 -0.064 0.000 1.169 257 L CA 0.503 55.320 54.840 -0.038 0.000 0.851 257 L CB -1.333 40.694 42.059 -0.053 0.000 0.968 257 L HN 0.788 nan 8.230 nan 0.000 0.453 258 G N 0.286 109.052 108.800 -0.056 0.000 2.796 258 G HA2 -0.252 3.711 3.960 0.004 0.000 0.571 258 G HA3 -0.252 3.711 3.960 0.004 0.000 0.571 258 G C -0.545 174.131 174.900 -0.373 0.000 1.370 258 G CA -0.452 44.534 45.100 -0.190 0.000 0.856 258 G HN 0.206 nan 8.290 nan 0.000 0.538 259 D N 0.155 120.119 120.400 -0.727 0.000 2.417 259 D HA 0.295 4.938 4.640 0.004 0.000 0.250 259 D C 1.421 177.575 176.300 -0.243 0.000 1.166 259 D CA -0.046 53.596 54.000 -0.597 0.000 0.881 259 D CB 0.881 41.352 40.800 -0.548 0.000 1.164 259 D HN 0.330 nan 8.370 nan 0.000 0.467 260 Q N 2.150 121.864 119.800 -0.144 0.000 2.319 260 Q HA 0.020 4.362 4.340 0.004 0.000 0.209 260 Q C 1.706 177.667 176.000 -0.065 0.000 0.884 260 Q CA 0.188 55.931 55.803 -0.099 0.000 0.938 260 Q CB 0.081 28.762 28.738 -0.095 0.000 1.098 260 Q HN 0.533 nan 8.270 nan 0.000 0.517 261 T N 0.666 115.195 114.554 -0.041 0.000 2.653 261 T HA -0.215 4.137 4.350 0.004 0.000 0.268 261 T C 1.789 176.481 174.700 -0.012 0.000 1.035 261 T CA 1.848 63.945 62.100 -0.004 0.000 1.154 261 T CB -0.467 68.418 68.868 0.028 0.000 0.862 261 T HN 0.555 nan 8.240 nan 0.000 0.441 262 G N 1.037 109.822 108.800 -0.025 0.000 2.446 262 G HA2 -0.200 3.763 3.960 0.004 0.000 0.217 262 G HA3 -0.200 3.763 3.960 0.004 0.000 0.217 262 G C 1.719 176.604 174.900 -0.026 0.000 1.168 262 G CA 1.101 46.189 45.100 -0.020 0.000 0.771 262 G HN 0.471 nan 8.290 nan 0.000 0.551 263 V N 0.746 120.637 119.914 -0.039 0.000 2.392 263 V HA -0.156 3.966 4.120 0.004 0.000 0.249 263 V C 2.675 178.751 176.094 -0.030 0.000 1.059 263 V CA 1.672 63.949 62.300 -0.038 0.000 1.051 263 V CB -0.568 31.222 31.823 -0.055 0.000 0.658 263 V HN 0.338 nan 8.190 nan 0.000 0.455 264 L N -0.379 120.822 121.223 -0.037 0.000 2.027 264 L HA -0.087 4.256 4.340 0.004 0.000 0.206 264 L C 2.227 179.050 176.870 -0.079 0.000 1.074 264 L CA 1.792 56.613 54.840 -0.032 0.000 0.745 264 L CB -0.524 41.512 42.059 -0.039 0.000 0.898 264 L HN 0.176 nan 8.230 nan 0.000 0.433 265 L N -0.408 120.768 121.223 -0.078 0.000 2.079 265 L HA -0.268 4.075 4.340 0.004 0.000 0.210 265 L C 2.664 179.496 176.870 -0.064 0.000 1.081 265 L CA 1.712 56.498 54.840 -0.090 0.000 0.752 265 L CB -0.649 41.416 42.059 0.009 0.000 0.896 265 L HN 0.371 nan 8.230 nan 0.000 0.433 266 K N 0.348 120.729 120.400 -0.032 0.000 2.026 266 K HA -0.204 4.118 4.320 0.004 0.000 0.208 266 K C 2.117 178.701 176.600 -0.026 0.000 1.048 266 K CA 1.495 57.772 56.287 -0.017 0.000 0.929 266 K CB -0.094 32.399 32.500 -0.010 0.000 0.713 266 K HN 0.275 nan 8.250 nan 0.000 0.439 267 A N 0.937 123.748 122.820 -0.016 0.000 1.969 267 A HA -0.072 4.250 4.320 0.004 0.000 0.218 267 A C 1.982 179.504 177.584 -0.103 0.000 1.169 267 A CA 1.046 53.091 52.037 0.014 0.000 0.635 267 A CB -0.401 18.701 19.000 0.171 0.000 0.810 267 A HN 0.330 nan 8.150 nan 0.000 0.445 268 L N -0.350 120.742 121.223 -0.218 0.000 2.478 268 L HA 0.071 4.414 4.340 0.004 0.000 0.223 268 L C 1.522 178.271 176.870 -0.202 0.000 1.140 268 L CA -0.031 54.557 54.840 -0.420 0.000 0.842 268 L CB -0.548 40.945 42.059 -0.943 0.000 0.953 268 L HN 0.384 nan 8.230 nan 0.000 0.452 269 A N 0.456 123.225 122.820 -0.085 0.000 2.573 269 A HA 0.268 4.590 4.320 0.004 0.000 0.250 269 A C 1.496 179.085 177.584 0.009 0.000 1.049 269 A CA 0.898 52.938 52.037 0.005 0.000 0.767 269 A CB -0.507 18.496 19.000 0.006 0.000 0.965 269 A HN 0.627 nan 8.150 nan 0.000 0.514 270 G N 1.305 110.140 108.800 0.059 0.000 2.225 270 G HA2 -0.200 3.763 3.960 0.004 0.000 0.254 270 G HA3 -0.200 3.763 3.960 0.004 0.000 0.254 270 G C 0.348 175.283 174.900 0.057 0.000 0.988 270 G CA 0.129 45.260 45.100 0.052 0.000 0.625 270 G HN 1.476 nan 8.290 nan 0.000 0.527 271 V N 3.894 123.841 119.914 0.056 0.000 2.614 271 V HA 0.390 4.512 4.120 0.004 0.000 0.291 271 V C -0.993 175.213 176.094 0.188 0.000 1.049 271 V CA -0.903 61.436 62.300 0.065 0.000 1.038 271 V CB 1.143 32.940 31.823 -0.045 0.000 0.980 271 V HN 0.308 nan 8.190 nan 0.000 0.481 272 P HA 0.061 nan 4.420 nan 0.000 0.263 272 P C -0.282 177.078 177.300 0.099 0.000 1.195 272 P CA 0.229 63.406 63.100 0.128 0.000 0.762 272 P CB 0.641 32.420 31.700 0.131 0.000 0.799 273 V N 1.211 121.101 119.914 -0.040 0.000 2.924 273 V HA 0.587 4.710 4.120 0.004 0.000 0.305 273 V C 0.258 176.087 176.094 -0.442 0.000 1.073 273 V CA -0.815 61.301 62.300 -0.306 0.000 1.098 273 V CB 0.345 31.913 31.823 -0.425 0.000 1.000 273 V HN 0.681 nan 8.190 nan 0.000 0.484 274 A N 3.180 125.736 122.820 -0.440 0.000 2.301 274 A HA 0.575 4.897 4.320 0.004 0.000 0.312 274 A C -0.041 177.223 177.584 -0.534 0.000 1.182 274 A CA -0.623 51.203 52.037 -0.351 0.000 0.826 274 A CB 0.118 19.023 19.000 -0.158 0.000 1.134 274 A HN 1.014 nan 8.150 nan 0.000 0.501 275 H N 3.217 122.236 119.070 -0.084 0.000 2.746 275 H HA 0.290 4.848 4.556 0.004 0.000 0.269 275 H C -0.648 174.567 175.328 -0.189 0.000 1.248 275 H CA 0.035 56.001 56.048 -0.136 0.000 1.258 275 H CB 0.244 29.953 29.762 -0.088 0.000 1.441 275 H HN 0.471 nan 8.280 nan 0.000 0.508 276 I N 2.453 122.874 120.570 -0.248 0.000 2.315 276 I HA 0.078 4.250 4.170 0.004 0.000 0.291 276 I C 0.691 176.661 176.117 -0.245 0.000 1.006 276 I CA -0.158 60.920 61.300 -0.370 0.000 1.265 276 I CB 1.220 38.850 38.000 -0.618 0.000 1.387 276 I HN 0.445 nan 8.210 nan 0.000 0.475 277 E N 6.779 126.864 120.200 -0.192 0.000 2.256 277 E HA 0.427 4.779 4.350 0.004 0.000 0.243 277 E C 0.569 177.110 176.600 -0.098 0.000 0.925 277 E CA -0.059 56.232 56.400 -0.181 0.000 0.748 277 E CB 0.678 30.194 29.700 -0.306 0.000 1.206 277 E HN 0.881 nan 8.360 nan 0.000 0.428 278 G N 3.590 112.338 108.800 -0.086 0.000 2.595 278 G HA2 -0.439 3.524 3.960 0.004 0.000 0.297 278 G HA3 -0.439 3.524 3.960 0.004 0.000 0.297 278 G C 0.880 175.783 174.900 0.005 0.000 1.181 278 G CA 0.743 45.819 45.100 -0.039 0.000 0.963 278 G HN 0.752 nan 8.290 nan 0.000 0.541 279 T N -1.012 113.571 114.554 0.049 0.000 3.069 279 T HA 0.451 4.804 4.350 0.004 0.000 0.252 279 T C 0.766 175.607 174.700 0.236 0.000 1.053 279 T CA 1.010 63.193 62.100 0.139 0.000 0.964 279 T CB 0.232 69.160 68.868 0.099 0.000 1.005 279 T HN 0.561 nan 8.240 nan 0.000 0.532 280 K N 1.786 122.279 120.400 0.155 0.000 2.276 280 K HA 0.302 4.624 4.320 0.004 0.000 0.285 280 K C -1.392 175.440 176.600 0.387 0.000 1.062 280 K CA -0.578 55.840 56.287 0.218 0.000 0.918 280 K CB 0.523 33.016 32.500 -0.011 0.000 1.055 280 K HN 0.211 nan 8.250 nan 0.000 0.477 281 Y N 2.677 123.112 120.300 0.225 0.000 2.518 281 Y HA 0.135 4.687 4.550 0.004 0.000 0.344 281 Y C 0.154 176.266 175.900 0.354 0.000 0.982 281 Y CA -0.749 57.498 58.100 0.245 0.000 1.234 281 Y CB 0.128 38.684 38.460 0.159 0.000 1.114 281 Y HN 0.511 nan 8.280 nan 0.000 0.515 282 H N 2.463 121.672 119.070 0.230 0.000 2.629 282 H HA 0.393 4.951 4.556 0.004 0.000 0.357 282 H C -0.370 175.048 175.328 0.150 0.000 1.121 282 H CA -0.234 55.925 56.048 0.185 0.000 1.406 282 H CB 0.711 30.533 29.762 0.099 0.000 1.456 282 H HN 0.522 nan 8.280 nan 0.000 0.579 283 L N 2.499 123.777 121.223 0.092 0.000 2.317 283 L HA 0.329 4.672 4.340 0.004 0.000 0.281 283 L C 0.774 177.634 176.870 -0.017 0.000 1.024 283 L CA -0.747 54.085 54.840 -0.013 0.000 0.810 283 L CB 1.383 43.316 42.059 -0.209 0.000 1.240 283 L HN 0.493 nan 8.230 nan 0.000 0.427 284 K N 1.295 121.662 120.400 -0.054 0.000 2.440 284 K HA 0.230 4.552 4.320 0.004 0.000 0.206 284 K C -0.268 176.081 176.600 -0.419 0.000 1.025 284 K CA 0.081 56.244 56.287 -0.205 0.000 1.135 284 K CB 0.844 33.215 32.500 -0.216 0.000 0.856 284 K HN 0.483 nan 8.250 nan 0.000 0.502 285 S N -0.585 114.965 115.700 -0.251 0.000 2.566 285 S HA 0.720 5.193 4.470 0.004 0.000 0.273 285 S C -0.766 173.815 174.600 -0.032 0.000 1.157 285 S CA -0.055 58.047 58.200 -0.164 0.000 0.938 285 S CB 1.536 64.662 63.200 -0.123 0.000 1.087 285 S HN 0.423 nan 8.310 nan 0.000 0.474 286 G N 3.247 112.086 108.800 0.065 0.000 2.352 286 G HA2 0.425 4.388 3.960 0.004 0.000 0.302 286 G HA3 0.425 4.388 3.960 0.004 0.000 0.302 286 G C -1.569 173.486 174.900 0.258 0.000 1.370 286 G CA -0.177 45.015 45.100 0.153 0.000 0.918 286 G HN 1.465 nan 8.290 nan 0.000 0.610 287 H N -2.763 116.396 119.070 0.149 0.000 2.918 287 H HA 0.795 5.353 4.556 0.004 0.000 0.303 287 H C -1.916 173.455 175.328 0.072 0.000 1.380 287 H CA -0.826 55.288 56.048 0.110 0.000 1.134 287 H CB 1.424 31.217 29.762 0.053 0.000 1.842 287 H HN 1.034 nan 8.280 nan 0.000 0.533 288 V N 1.253 121.198 119.914 0.052 0.000 2.760 288 V HA 0.404 4.527 4.120 0.004 0.000 0.309 288 V C -0.217 175.876 176.094 -0.002 0.000 1.077 288 V CA -0.225 62.001 62.300 -0.123 0.000 0.910 288 V CB 1.786 33.554 31.823 -0.093 0.000 1.008 288 V HN 1.027 nan 8.190 nan 0.000 0.424 289 T N 2.310 116.821 114.554 -0.070 0.000 2.815 289 T HA 0.591 4.944 4.350 0.004 0.000 0.289 289 T C -0.496 174.131 174.700 -0.121 0.000 1.000 289 T CA -0.378 61.711 62.100 -0.018 0.000 0.958 289 T CB 0.571 69.467 68.868 0.046 0.000 0.944 289 T HN 0.701 nan 8.240 nan 0.000 0.442 290 c N 3.367 121.894 118.600 -0.121 0.000 2.470 290 c HA 0.727 5.300 4.570 0.004 0.000 0.341 290 c C 0.162 174.197 174.090 -0.092 0.000 1.190 290 c CA -0.898 55.331 56.329 -0.166 0.000 1.904 290 c CB 1.045 43.427 42.510 -0.213 0.000 2.354 290 c HN 1.007 nan 8.230 nan 0.000 0.509 291 E N 0.961 121.106 120.200 -0.090 0.000 2.114 291 E HA 0.539 4.891 4.350 0.004 0.000 0.266 291 E C -1.367 175.209 176.600 -0.041 0.000 0.896 291 E CA -0.175 56.199 56.400 -0.044 0.000 0.750 291 E CB 1.066 30.744 29.700 -0.036 0.000 1.121 291 E HN 0.552 nan 8.360 nan 0.000 0.413 292 V N 3.280 123.180 119.914 -0.023 0.000 2.439 292 V HA 0.546 4.668 4.120 0.004 0.000 0.282 292 V C 0.589 176.684 176.094 0.001 0.000 1.039 292 V CA -0.548 61.740 62.300 -0.020 0.000 0.913 292 V CB 1.629 33.432 31.823 -0.032 0.000 0.983 292 V HN 0.752 nan 8.190 nan 0.000 0.460 293 G N 4.872 113.675 108.800 0.005 0.000 2.437 293 G HA2 0.681 4.644 3.960 0.004 0.000 0.315 293 G HA3 0.681 4.644 3.960 0.004 0.000 0.315 293 G C -1.170 173.745 174.900 0.025 0.000 1.210 293 G CA -0.351 44.760 45.100 0.018 0.000 0.943 293 G HN 0.505 nan 8.290 nan 0.000 0.471 294 L N 1.406 122.650 121.223 0.035 0.000 2.354 294 L HA 0.631 4.973 4.340 0.004 0.000 0.269 294 L C -0.033 176.865 176.870 0.047 0.000 1.005 294 L CA -0.937 53.933 54.840 0.050 0.000 0.819 294 L CB 2.256 44.356 42.059 0.068 0.000 1.311 294 L HN 0.284 nan 8.230 nan 0.000 0.423 295 E N 1.242 121.469 120.200 0.045 0.000 2.235 295 E HA 0.244 4.596 4.350 0.004 0.000 0.265 295 E C -0.774 175.842 176.600 0.028 0.000 0.940 295 E CA -0.891 55.529 56.400 0.034 0.000 0.819 295 E CB 1.706 31.422 29.700 0.027 0.000 1.206 295 E HN 0.534 nan 8.360 nan 0.000 0.409 296 K N 1.217 121.629 120.400 0.021 0.000 4.753 296 K HA -0.196 4.126 4.320 0.004 0.000 0.281 296 K C -0.246 176.354 176.600 -0.000 0.000 0.743 296 K CA 0.687 56.981 56.287 0.011 0.000 0.788 296 K CB -1.698 30.805 32.500 0.005 0.000 1.953 296 K HN 0.501 nan 8.250 nan 0.000 0.400 297 L N -2.425 118.801 121.223 0.004 0.000 2.947 297 L HA 0.508 4.851 4.340 0.004 0.000 0.267 297 L C -1.875 174.998 176.870 0.005 0.000 1.004 297 L CA -1.419 53.411 54.840 -0.016 0.000 0.937 297 L CB 1.751 43.788 42.059 -0.035 0.000 1.496 297 L HN 0.309 nan 8.230 nan 0.000 0.409 298 K N 2.549 122.947 120.400 -0.004 0.000 2.394 298 K HA 0.523 4.845 4.320 0.004 0.000 0.260 298 K C -0.875 175.730 176.600 0.008 0.000 0.967 298 K CA -0.810 55.492 56.287 0.024 0.000 0.855 298 K CB 1.358 33.877 32.500 0.030 0.000 1.101 298 K HN 0.634 nan 8.250 nan 0.000 0.433 299 M N 3.314 122.911 119.600 -0.006 0.000 2.219 299 M HA 0.141 4.624 4.480 0.004 0.000 0.353 299 M C -0.077 176.197 176.300 -0.044 0.000 1.304 299 M CA 0.280 55.482 55.300 -0.163 0.000 1.115 299 M CB 0.699 32.898 32.600 -0.668 0.000 1.664 299 M HN 0.400 nan 8.290 nan 0.000 0.459 300 K N 1.966 122.338 120.400 -0.047 0.000 2.285 300 K HA 0.368 4.690 4.320 0.004 0.000 0.286 300 K C 0.730 177.398 176.600 0.112 0.000 1.072 300 K CA -0.247 56.072 56.287 0.053 0.000 0.913 300 K CB 0.874 33.398 32.500 0.040 0.000 1.067 300 K HN 0.878 nan 8.250 nan 0.000 0.479 301 G N 2.323 111.286 108.800 0.272 0.000 2.580 301 G HA2 0.436 4.399 3.960 0.004 0.000 0.225 301 G HA3 0.436 4.399 3.960 0.004 0.000 0.225 301 G C -0.598 174.409 174.900 0.180 0.000 1.521 301 G CA -0.119 45.207 45.100 0.376 0.000 1.068 301 G HN 0.520 nan 8.290 nan 0.000 0.564 302 L N -2.687 118.613 121.223 0.128 0.000 4.670 302 L HA 0.451 4.793 4.340 0.004 0.000 0.226 302 L C -1.044 175.839 176.870 0.022 0.000 1.049 302 L CA 0.164 55.008 54.840 0.007 0.000 0.941 302 L CB 0.953 42.976 42.059 -0.059 0.000 1.482 302 L HN 0.926 nan 8.230 nan 0.000 0.341 303 T N 3.691 118.223 114.554 -0.037 0.000 3.078 303 T HA 0.585 4.937 4.350 0.004 0.000 0.328 303 T C -0.709 174.009 174.700 0.029 0.000 0.987 303 T CA -0.154 61.973 62.100 0.045 0.000 1.049 303 T CB -0.123 68.769 68.868 0.040 0.000 1.011 303 T HN 0.500 nan 8.240 nan 0.000 0.463 304 Y N 2.938 123.244 120.300 0.010 0.000 2.607 304 Y HA 0.324 4.876 4.550 0.004 0.000 0.348 304 Y C 1.817 177.714 175.900 -0.006 0.000 1.261 304 Y CA 0.230 58.328 58.100 -0.003 0.000 1.480 304 Y CB 0.492 38.951 38.460 -0.002 0.000 1.358 304 Y HN 0.662 nan 8.280 nan 0.000 0.630 305 T N 0.037 114.688 114.554 0.160 0.000 2.918 305 T HA 0.587 4.939 4.350 0.004 0.000 0.286 305 T C -0.263 174.484 174.700 0.079 0.000 1.026 305 T CA -1.295 60.858 62.100 0.089 0.000 1.031 305 T CB 0.856 69.757 68.868 0.055 0.000 1.046 305 T HN 0.563 nan 8.240 nan 0.000 0.479 306 M N 0.849 120.479 119.600 0.052 0.000 2.251 306 M HA 0.328 4.810 4.480 0.004 0.000 0.343 306 M C -0.172 176.146 176.300 0.031 0.000 1.245 306 M CA -0.600 54.720 55.300 0.034 0.000 1.061 306 M CB -0.652 31.968 32.600 0.034 0.000 1.723 306 M HN 0.514 nan 8.290 nan 0.000 0.449 307 c N 2.121 120.713 118.600 -0.012 0.000 2.657 307 c HA 0.092 4.665 4.570 0.004 0.000 0.404 307 c C 0.991 175.149 174.090 0.114 0.000 1.291 307 c CA -0.337 55.929 56.329 -0.105 0.000 2.218 307 c CB 0.149 42.381 42.510 -0.462 0.000 2.687 307 c HN 0.816 nan 8.230 nan 0.000 0.634 308 D N 1.716 122.293 120.400 0.295 0.000 2.389 308 D HA -0.034 4.608 4.640 0.004 0.000 0.263 308 D C 1.020 177.473 176.300 0.255 0.000 1.255 308 D CA 0.099 54.242 54.000 0.238 0.000 0.914 308 D CB 0.562 41.463 40.800 0.169 0.000 1.116 308 D HN 0.697 nan 8.370 nan 0.000 0.502 309 K N 1.533 122.058 120.400 0.208 0.000 2.633 309 K HA -0.102 4.221 4.320 0.004 0.000 0.193 309 K C 0.848 177.583 176.600 0.225 0.000 1.033 309 K CA 1.036 57.471 56.287 0.247 0.000 0.980 309 K CB -0.214 32.366 32.500 0.133 0.000 0.800 309 K HN 0.321 nan 8.250 nan 0.000 0.493 310 T N -3.200 111.446 114.554 0.154 0.000 3.087 310 T HA 0.223 4.576 4.350 0.004 0.000 0.283 310 T C 0.424 175.130 174.700 0.010 0.000 0.956 310 T CA -0.702 61.452 62.100 0.089 0.000 0.894 310 T CB 0.204 69.094 68.868 0.037 0.000 1.160 310 T HN 0.160 nan 8.240 nan 0.000 0.532 311 K N 1.177 121.522 120.400 -0.091 0.000 2.965 311 K HA 0.421 4.743 4.320 0.004 0.000 0.216 311 K C -1.236 175.156 176.600 -0.347 0.000 1.164 311 K CA -0.403 55.698 56.287 -0.310 0.000 1.153 311 K CB 0.106 32.217 32.500 -0.647 0.000 1.045 311 K HN 0.253 nan 8.250 nan 0.000 0.460 312 F N 0.647 120.621 119.950 0.040 0.000 2.538 312 F HA 0.384 4.914 4.527 0.004 0.000 0.325 312 F C 0.676 176.402 175.800 -0.124 0.000 1.066 312 F CA -0.603 57.394 58.000 -0.005 0.000 0.946 312 F CB 2.043 40.999 39.000 -0.074 0.000 1.199 312 F HN -0.058 nan 8.300 nan 0.000 0.473 313 T N -2.537 112.058 114.554 0.069 0.000 2.932 313 T HA 0.320 4.673 4.350 0.004 0.000 0.318 313 T C -1.466 173.187 174.700 -0.079 0.000 1.265 313 T CA -1.017 61.056 62.100 -0.045 0.000 1.036 313 T CB 0.673 69.566 68.868 0.042 0.000 1.209 313 T HN 0.462 nan 8.240 nan 0.000 0.484 314 W N 2.498 123.877 121.300 0.131 0.000 2.605 314 W HA 0.375 5.038 4.660 0.004 0.000 0.327 314 W C 1.697 178.268 176.519 0.088 0.000 1.332 314 W CA -0.573 56.831 57.345 0.100 0.000 1.403 314 W CB 0.850 30.373 29.460 0.106 0.000 1.452 314 W HN 0.865 nan 8.180 nan 0.000 0.503 315 K N 2.648 123.242 120.400 0.323 0.000 2.186 315 K HA 0.008 4.330 4.320 0.004 0.000 0.202 315 K C 0.530 177.259 176.600 0.214 0.000 1.052 315 K CA 0.738 57.158 56.287 0.222 0.000 0.965 315 K CB 0.237 32.846 32.500 0.181 0.000 0.746 315 K HN 0.426 nan 8.250 nan 0.000 0.457 316 R N 0.388 121.041 120.500 0.256 0.000 2.605 316 R HA 0.309 4.651 4.340 0.004 0.000 0.291 316 R C -1.502 174.849 176.300 0.084 0.000 1.226 316 R CA -0.384 55.805 56.100 0.148 0.000 0.981 316 R CB 1.441 31.814 30.300 0.121 0.000 1.215 316 R HN 0.129 nan 8.270 nan 0.000 0.428 317 A N 5.033 127.793 122.820 -0.100 0.000 2.448 317 A HA 0.352 4.675 4.320 0.004 0.000 0.239 317 A C -2.116 175.084 177.584 -0.639 0.000 1.080 317 A CA -1.078 50.583 52.037 -0.627 0.000 0.779 317 A CB -0.238 18.405 19.000 -0.595 0.000 1.026 317 A HN 0.580 nan 8.150 nan 0.000 0.499 318 P HA 0.130 nan 4.420 nan 0.000 0.260 318 P C -0.134 176.890 177.300 -0.461 0.000 1.172 318 P CA 0.913 63.570 63.100 -0.738 0.000 0.760 318 P CB 0.528 31.739 31.700 -0.815 0.000 0.773 319 T N 1.297 115.574 114.554 -0.462 0.000 2.821 319 T HA 0.190 4.542 4.350 0.004 0.000 0.306 319 T C -1.482 173.066 174.700 -0.253 0.000 1.313 319 T CA -0.882 61.112 62.100 -0.178 0.000 1.012 319 T CB 1.017 69.845 68.868 -0.067 0.000 1.298 319 T HN 0.236 nan 8.240 nan 0.000 0.502 320 D N 1.552 121.984 120.400 0.053 0.000 2.417 320 D HA 0.085 4.727 4.640 0.004 0.000 0.250 320 D C 1.475 177.723 176.300 -0.088 0.000 1.166 320 D CA 0.457 54.474 54.000 0.029 0.000 0.881 320 D CB 1.374 42.270 40.800 0.160 0.000 1.164 320 D HN 0.617 nan 8.370 nan 0.000 0.467 321 S N 2.750 118.324 115.700 -0.209 0.000 2.453 321 S HA 0.052 4.524 4.470 0.004 0.000 0.231 321 S C 1.606 176.023 174.600 -0.305 0.000 1.005 321 S CA 0.820 58.827 58.200 -0.323 0.000 0.949 321 S CB 0.092 62.908 63.200 -0.640 0.000 0.774 321 S HN 0.866 nan 8.310 nan 0.000 0.510 322 G N 1.555 110.249 108.800 -0.177 0.000 2.195 322 G HA2 -0.189 3.774 3.960 0.004 0.000 0.224 322 G HA3 -0.189 3.774 3.960 0.004 0.000 0.224 322 G C 0.225 175.178 174.900 0.088 0.000 0.990 322 G CA 0.130 45.235 45.100 0.008 0.000 0.639 322 G HN 1.076 nan 8.290 nan 0.000 0.514 323 H N -1.178 117.945 119.070 0.087 0.000 2.712 323 H HA 0.474 5.032 4.556 0.004 0.000 0.226 323 H C 0.067 175.434 175.328 0.064 0.000 1.422 323 H CA -0.062 56.037 56.048 0.085 0.000 1.270 323 H CB -0.073 29.747 29.762 0.097 0.000 1.891 323 H HN 0.093 nan 8.280 nan 0.000 0.518 324 D N 1.623 122.055 120.400 0.054 0.000 2.811 324 D HA -0.145 4.497 4.640 0.004 0.000 0.231 324 D C -0.122 176.185 176.300 0.012 0.000 1.157 324 D CA 1.896 55.925 54.000 0.049 0.000 0.716 324 D CB -0.596 40.254 40.800 0.083 0.000 1.077 324 D HN 0.822 nan 8.370 nan 0.000 0.428 325 T N -4.606 109.897 114.554 -0.085 0.000 2.841 325 T HA 0.655 5.008 4.350 0.004 0.000 0.296 325 T C -0.239 174.308 174.700 -0.254 0.000 1.166 325 T CA -0.865 61.160 62.100 -0.125 0.000 1.007 325 T CB 2.613 71.446 68.868 -0.059 0.000 1.253 325 T HN -0.147 nan 8.240 nan 0.000 0.511 326 V N 1.860 121.562 119.914 -0.354 0.000 2.435 326 V HA 0.713 4.835 4.120 0.004 0.000 0.290 326 V C 0.289 176.105 176.094 -0.464 0.000 1.030 326 V CA -0.685 61.261 62.300 -0.589 0.000 0.881 326 V CB 1.044 32.303 31.823 -0.940 0.000 0.983 326 V HN 1.014 nan 8.190 nan 0.000 0.445 327 V N 3.224 122.879 119.914 -0.432 0.000 2.960 327 V HA 0.907 5.029 4.120 0.004 0.000 0.315 327 V C -0.496 175.376 176.094 -0.371 0.000 1.087 327 V CA -0.781 61.289 62.300 -0.382 0.000 0.982 327 V CB 1.917 33.666 31.823 -0.122 0.000 1.039 327 V HN 1.042 nan 8.190 nan 0.000 0.437 328 M N 0.485 119.845 119.600 -0.400 0.000 2.790 328 M HA 0.712 5.194 4.480 0.004 0.000 0.272 328 M C -2.018 174.235 176.300 -0.079 0.000 1.168 328 M CA -0.552 54.643 55.300 -0.175 0.000 0.829 328 M CB 2.560 35.086 32.600 -0.124 0.000 1.675 328 M HN 0.731 nan 8.290 nan 0.000 0.505 329 E N 1.420 121.712 120.200 0.153 0.000 2.292 329 E HA 0.712 5.065 4.350 0.004 0.000 0.272 329 E C -1.109 175.633 176.600 0.237 0.000 0.881 329 E CA -1.122 55.394 56.400 0.194 0.000 0.754 329 E CB 3.506 33.350 29.700 0.240 0.000 1.201 329 E HN 0.660 nan 8.360 nan 0.000 0.425 330 V N -0.934 119.064 119.914 0.140 0.000 3.046 330 V HA 0.749 4.871 4.120 0.004 0.000 0.316 330 V C -0.404 175.806 176.094 0.193 0.000 1.104 330 V CA -0.540 61.817 62.300 0.096 0.000 1.006 330 V CB 2.050 33.816 31.823 -0.096 0.000 1.058 330 V HN 0.609 nan 8.190 nan 0.000 0.440 331 T N 3.194 117.878 114.554 0.215 0.000 2.807 331 T HA 0.640 4.993 4.350 0.004 0.000 0.279 331 T C -1.271 173.576 174.700 0.246 0.000 0.993 331 T CA 0.052 62.274 62.100 0.204 0.000 0.970 331 T CB 1.113 70.054 68.868 0.123 0.000 0.950 331 T HN 0.697 nan 8.240 nan 0.000 0.441 332 F N 2.897 122.836 119.950 -0.019 0.000 2.467 332 F HA 0.466 4.995 4.527 0.004 0.000 0.336 332 F C 1.112 176.807 175.800 -0.175 0.000 1.123 332 F CA -1.048 56.804 58.000 -0.247 0.000 0.964 332 F CB 1.731 40.560 39.000 -0.285 0.000 1.136 332 F HN 0.539 nan 8.300 nan 0.000 0.447 333 S N 2.370 117.611 115.700 -0.765 0.000 2.540 333 S HA 0.341 4.813 4.470 0.004 0.000 0.218 333 S C 0.907 175.050 174.600 -0.761 0.000 0.977 333 S CA 0.069 57.929 58.200 -0.567 0.000 0.918 333 S CB -0.299 62.681 63.200 -0.367 0.000 0.806 333 S HN 0.748 nan 8.310 nan 0.000 0.496 334 G N 1.983 109.822 108.800 -1.601 0.000 2.535 334 G HA2 0.435 4.397 3.960 0.004 0.000 0.282 334 G HA3 0.435 4.397 3.960 0.004 0.000 0.282 334 G C -0.063 174.632 174.900 -0.342 0.000 1.350 334 G CA -0.142 44.347 45.100 -1.019 0.000 1.039 334 G HN 0.442 nan 8.290 nan 0.000 0.509 335 T N -1.018 113.528 114.554 -0.014 0.000 2.814 335 T HA 0.442 4.794 4.350 0.004 0.000 0.297 335 T C -0.039 174.799 174.700 0.230 0.000 0.956 335 T CA -0.328 61.824 62.100 0.087 0.000 1.123 335 T CB 0.770 69.666 68.868 0.046 0.000 0.902 335 T HN 0.427 nan 8.240 nan 0.000 0.528 336 K N 3.837 124.339 120.400 0.170 0.000 2.095 336 K HA 0.583 4.906 4.320 0.004 0.000 0.252 336 K C -2.206 174.437 176.600 0.071 0.000 0.977 336 K CA -1.972 54.411 56.287 0.160 0.000 0.900 336 K CB 0.870 33.464 32.500 0.157 0.000 1.060 336 K HN 0.526 nan 8.250 nan 0.000 0.449 337 P HA 0.388 nan 4.420 nan 0.000 0.283 337 P C -0.795 176.592 177.300 0.146 0.000 1.278 337 P CA -0.588 62.578 63.100 0.110 0.000 0.834 337 P CB 0.966 32.728 31.700 0.103 0.000 1.150 338 c N -1.842 116.875 118.600 0.196 0.000 3.306 338 c HA 0.618 5.191 4.570 0.004 0.000 0.335 338 c C -0.545 173.573 174.090 0.047 0.000 1.382 338 c CA -1.055 55.367 56.329 0.156 0.000 1.254 338 c CB 1.507 43.995 42.510 -0.036 0.000 1.555 338 c HN 0.742 nan 8.230 nan 0.000 0.463 339 R N 1.168 121.663 120.500 -0.008 0.000 2.254 339 R HA 0.642 4.984 4.340 0.004 0.000 0.318 339 R C -0.533 175.703 176.300 -0.107 0.000 1.031 339 R CA -0.504 55.510 56.100 -0.143 0.000 0.905 339 R CB 0.489 30.715 30.300 -0.124 0.000 1.050 339 R HN 0.798 nan 8.270 nan 0.000 0.456 340 I N 7.072 127.562 120.570 -0.132 0.000 2.556 340 I HA 0.125 4.297 4.170 0.004 0.000 0.284 340 I C -1.650 174.378 176.117 -0.148 0.000 1.114 340 I CA -1.793 59.425 61.300 -0.136 0.000 1.418 340 I CB 1.024 38.886 38.000 -0.229 0.000 1.394 340 I HN 0.399 nan 8.210 nan 0.000 0.552 341 P HA 0.200 nan 4.420 nan 0.000 0.280 341 P C -0.772 176.445 177.300 -0.137 0.000 1.386 341 P CA -0.098 62.946 63.100 -0.093 0.000 0.899 341 P CB 0.795 32.479 31.700 -0.026 0.000 1.098 342 V N 5.779 125.624 119.914 -0.114 0.000 2.459 342 V HA 0.658 4.780 4.120 0.004 0.000 0.295 342 V C 0.623 176.698 176.094 -0.032 0.000 1.029 342 V CA -0.491 61.751 62.300 -0.097 0.000 0.874 342 V CB 1.656 33.404 31.823 -0.124 0.000 0.985 342 V HN 0.655 nan 8.190 nan 0.000 0.438 343 R N 3.265 123.780 120.500 0.026 0.000 2.733 343 R HA 0.937 5.279 4.340 0.004 0.000 0.272 343 R C -1.512 174.864 176.300 0.126 0.000 1.029 343 R CA -0.725 55.415 56.100 0.066 0.000 0.888 343 R CB 2.063 32.409 30.300 0.076 0.000 1.251 343 R HN 0.900 nan 8.270 nan 0.000 0.464 344 A N 0.720 123.611 122.820 0.118 0.000 2.606 344 A HA 0.723 5.045 4.320 0.004 0.000 0.293 344 A C -1.120 176.544 177.584 0.132 0.000 1.082 344 A CA -0.270 51.834 52.037 0.112 0.000 0.685 344 A CB 2.023 21.044 19.000 0.035 0.000 1.284 344 A HN 1.184 nan 8.150 nan 0.000 0.408 345 V N -1.959 118.036 119.914 0.135 0.000 2.925 345 V HA 0.937 5.059 4.120 0.004 0.000 0.311 345 V C 0.046 176.208 176.094 0.113 0.000 1.104 345 V CA -0.444 61.938 62.300 0.136 0.000 0.954 345 V CB 1.390 33.331 31.823 0.196 0.000 1.022 345 V HN 2.121 nan 8.190 nan 0.000 0.427 346 A N 2.603 125.487 122.820 0.107 0.000 2.279 346 A HA 0.436 4.759 4.320 0.004 0.000 0.306 346 A C 0.402 178.083 177.584 0.162 0.000 1.300 346 A CA -0.354 51.756 52.037 0.121 0.000 0.925 346 A CB -0.452 18.604 19.000 0.094 0.000 1.152 346 A HN 1.461 nan 8.150 nan 0.000 0.544 347 H N 2.610 121.720 119.070 0.067 0.000 3.103 347 H HA -0.080 4.479 4.556 0.004 0.000 0.223 347 H C 0.989 176.350 175.328 0.056 0.000 0.726 347 H CA 1.874 57.961 56.048 0.064 0.000 1.449 347 H CB -0.544 29.254 29.762 0.061 0.000 1.411 347 H HN 1.721 nan 8.280 nan 0.000 0.459 348 G N 3.835 112.638 108.800 0.004 0.000 2.851 348 G HA2 -0.072 3.890 3.960 0.004 0.000 0.272 348 G HA3 -0.072 3.890 3.960 0.004 0.000 0.272 348 G C -0.088 174.855 174.900 0.071 0.000 1.100 348 G CA 0.215 45.343 45.100 0.047 0.000 1.197 348 G HN 1.020 nan 8.290 nan 0.000 0.561 349 S N 0.305 116.035 115.700 0.050 0.000 4.608 349 S HA 0.085 4.557 4.470 0.004 0.000 0.044 349 S C -1.059 173.573 174.600 0.054 0.000 0.861 349 S CA 0.028 58.259 58.200 0.051 0.000 0.880 349 S CB 0.311 63.547 63.200 0.060 0.000 0.479 349 S HN 0.603 nan 8.310 nan 0.000 0.793 350 P HA 0.017 nan 4.420 nan 0.000 0.240 350 P C 0.081 177.401 177.300 0.033 0.000 1.186 350 P CA 0.782 63.914 63.100 0.054 0.000 0.755 350 P CB 0.056 31.776 31.700 0.033 0.000 0.870 351 D N -0.860 119.558 120.400 0.030 0.000 2.449 351 D HA 0.085 4.728 4.640 0.004 0.000 0.210 351 D C 0.298 176.613 176.300 0.024 0.000 1.094 351 D CA 0.260 54.271 54.000 0.018 0.000 0.846 351 D CB 1.188 41.996 40.800 0.012 0.000 1.003 351 D HN 0.077 nan 8.370 nan 0.000 0.504 352 V N 2.341 122.276 119.914 0.036 0.000 2.347 352 V HA 0.175 4.298 4.120 0.004 0.000 0.280 352 V C 0.102 176.224 176.094 0.046 0.000 1.021 352 V CA -1.018 61.304 62.300 0.035 0.000 0.847 352 V CB 1.440 33.284 31.823 0.035 0.000 0.990 352 V HN -0.038 nan 8.190 nan 0.000 0.444 353 N N 4.202 122.925 118.700 0.038 0.000 2.401 353 N HA 0.132 4.874 4.740 0.004 0.000 0.255 353 N C 0.570 176.101 175.510 0.035 0.000 1.110 353 N CA -0.167 52.910 53.050 0.044 0.000 0.949 353 N CB 1.631 40.136 38.487 0.030 0.000 1.110 353 N HN 0.547 nan 8.380 nan 0.000 0.490 354 V N 1.402 121.341 119.914 0.042 0.000 3.647 354 V HA 0.497 4.619 4.120 0.004 0.000 0.279 354 V C 0.817 176.921 176.094 0.016 0.000 1.314 354 V CA -0.128 62.191 62.300 0.031 0.000 1.125 354 V CB -0.898 30.949 31.823 0.041 0.000 0.907 354 V HN 0.608 nan 8.190 nan 0.000 0.434 355 A N 1.519 124.346 122.820 0.011 0.000 2.450 355 A HA 0.708 5.031 4.320 0.004 0.000 0.255 355 A C -0.044 177.525 177.584 -0.025 0.000 1.096 355 A CA -0.020 52.008 52.037 -0.015 0.000 0.778 355 A CB -0.003 18.986 19.000 -0.019 0.000 1.031 355 A HN 0.573 nan 8.150 nan 0.000 0.494 356 M N 3.951 123.528 119.600 -0.039 0.000 2.022 356 M HA 0.280 4.763 4.480 0.004 0.000 0.298 356 M C -0.972 175.292 176.300 -0.059 0.000 0.909 356 M CA 0.047 55.323 55.300 -0.040 0.000 0.914 356 M CB 1.130 33.714 32.600 -0.026 0.000 1.486 356 M HN 0.535 nan 8.290 nan 0.000 0.415 357 L N 3.644 124.826 121.223 -0.069 0.000 2.410 357 L HA 0.149 4.491 4.340 0.004 0.000 0.273 357 L C 1.123 177.944 176.870 -0.082 0.000 1.152 357 L CA -0.324 54.465 54.840 -0.085 0.000 0.855 357 L CB 0.737 42.742 42.059 -0.090 0.000 1.129 357 L HN 0.731 nan 8.230 nan 0.000 0.463 358 I N 0.785 121.310 120.570 -0.076 0.000 2.703 358 I HA -0.034 4.138 4.170 0.004 0.000 0.259 358 I C 1.155 177.239 176.117 -0.055 0.000 1.151 358 I CA 0.776 62.042 61.300 -0.056 0.000 1.470 358 I CB -0.487 37.511 38.000 -0.002 0.000 1.112 358 I HN 0.540 nan 8.210 nan 0.000 0.437 359 T N 4.990 119.514 114.554 -0.050 0.000 2.743 359 T HA 0.094 4.446 4.350 0.004 0.000 0.290 359 T C -1.039 173.626 174.700 -0.058 0.000 0.908 359 T CA -0.957 61.127 62.100 -0.027 0.000 1.092 359 T CB 1.059 69.905 68.868 -0.037 0.000 0.882 359 T HN 0.183 nan 8.240 nan 0.000 0.531 360 P HA -0.131 nan 4.420 nan 0.000 0.216 360 P C 0.403 177.664 177.300 -0.064 0.000 1.153 360 P CA 1.278 64.338 63.100 -0.066 0.000 0.858 360 P CB 0.289 31.957 31.700 -0.053 0.000 0.789 361 N N -0.388 118.273 118.700 -0.066 0.000 2.640 361 N HA 0.223 4.965 4.740 0.004 0.000 0.262 361 N C -2.897 172.534 175.510 -0.132 0.000 1.174 361 N CA -2.165 50.819 53.050 -0.110 0.000 0.791 361 N CB 0.858 39.272 38.487 -0.121 0.000 1.279 361 N HN -0.084 nan 8.380 nan 0.000 0.535 362 P HA 0.174 nan 4.420 nan 0.000 0.275 362 P C -0.763 176.437 177.300 -0.167 0.000 1.276 362 P CA 0.095 63.120 63.100 -0.125 0.000 0.782 362 P CB 0.609 32.228 31.700 -0.135 0.000 0.851 363 T N 1.219 115.689 114.554 -0.139 0.000 2.865 363 T HA 0.564 4.916 4.350 0.004 0.000 0.294 363 T C -0.427 174.256 174.700 -0.029 0.000 1.119 363 T CA -0.882 61.124 62.100 -0.157 0.000 1.007 363 T CB 1.315 69.986 68.868 -0.327 0.000 1.225 363 T HN 0.093 nan 8.240 nan 0.000 0.515 364 I N 2.388 122.956 120.570 -0.004 0.000 2.354 364 I HA 0.432 4.605 4.170 0.004 0.000 0.286 364 I C 0.275 176.466 176.117 0.122 0.000 1.007 364 I CA -0.563 60.772 61.300 0.059 0.000 1.167 364 I CB 1.297 39.294 38.000 -0.006 0.000 1.320 364 I HN 0.734 nan 8.210 nan 0.000 0.458 365 E N 4.600 124.887 120.200 0.144 0.000 2.504 365 E HA 0.346 4.698 4.350 0.004 0.000 0.253 365 E C 0.588 177.265 176.600 0.128 0.000 1.151 365 E CA -0.469 56.032 56.400 0.168 0.000 0.972 365 E CB 0.993 30.808 29.700 0.191 0.000 1.247 365 E HN 0.423 nan 8.360 nan 0.000 0.519 366 N N 0.604 119.368 118.700 0.107 0.000 2.207 366 N HA -0.115 4.628 4.740 0.004 0.000 0.182 366 N C 1.289 176.843 175.510 0.074 0.000 1.020 366 N CA 0.615 53.712 53.050 0.078 0.000 0.858 366 N CB 0.042 38.560 38.487 0.052 0.000 0.991 366 N HN 0.426 nan 8.380 nan 0.000 0.427 367 N N 0.590 119.337 118.700 0.079 0.000 2.354 367 N HA -0.009 4.733 4.740 0.004 0.000 0.179 367 N C 0.909 176.457 175.510 0.063 0.000 1.021 367 N CA 1.272 54.361 53.050 0.064 0.000 0.887 367 N CB 0.376 38.899 38.487 0.060 0.000 0.974 367 N HN 0.211 nan 8.380 nan 0.000 0.437 368 G N -1.476 107.372 108.800 0.079 0.000 2.565 368 G HA2 0.462 4.424 3.960 0.004 0.000 0.142 368 G HA3 0.462 4.424 3.960 0.004 0.000 0.142 368 G C -0.380 174.579 174.900 0.098 0.000 1.181 368 G CA 0.348 45.495 45.100 0.078 0.000 1.066 368 G HN 0.688 nan 8.290 nan 0.000 0.530 369 G N -2.123 106.734 108.800 0.095 0.000 2.582 369 G HA2 0.491 4.453 3.960 0.004 0.000 0.222 369 G HA3 0.491 4.453 3.960 0.004 0.000 0.222 369 G C 1.366 176.347 174.900 0.134 0.000 1.311 369 G CA 1.278 46.443 45.100 0.109 0.000 0.915 369 G HN 2.799 nan 8.290 nan 0.000 0.528 370 G N -1.850 107.026 108.800 0.126 0.000 2.176 370 G HA2 0.105 4.067 3.960 0.004 0.000 0.232 370 G HA3 0.105 4.067 3.960 0.004 0.000 0.232 370 G C 0.451 175.435 174.900 0.139 0.000 0.986 370 G CA 0.725 45.903 45.100 0.131 0.000 0.643 370 G HN 2.022 nan 8.290 nan 0.000 0.522 371 F N 1.783 121.740 119.950 0.013 0.000 2.396 371 F HA 0.757 5.286 4.527 0.004 0.000 0.343 371 F C 0.197 175.985 175.800 -0.020 0.000 1.104 371 F CA -1.100 56.902 58.000 0.004 0.000 1.161 371 F CB 0.621 39.621 39.000 0.001 0.000 1.146 371 F HN 0.055 nan 8.300 nan 0.000 0.522 372 I N 5.205 125.230 120.570 -0.907 0.000 2.534 372 I HA 0.299 4.471 4.170 0.004 0.000 0.288 372 I C -1.125 174.511 176.117 -0.802 0.000 1.077 372 I CA -0.677 60.242 61.300 -0.636 0.000 1.051 372 I CB 2.131 39.923 38.000 -0.348 0.000 1.234 372 I HN 0.549 nan 8.210 nan 0.000 0.425 373 E N 7.739 127.647 120.200 -0.487 0.000 2.210 373 E HA 0.790 5.143 4.350 0.004 0.000 0.266 373 E C -1.272 175.208 176.600 -0.201 0.000 0.883 373 E CA -0.728 55.482 56.400 -0.317 0.000 0.761 373 E CB 2.023 31.674 29.700 -0.083 0.000 1.156 373 E HN 0.639 nan 8.360 nan 0.000 0.412 374 M N 0.963 120.438 119.600 -0.209 0.000 2.644 374 M HA 0.439 4.922 4.480 0.004 0.000 0.273 374 M C -1.645 174.564 176.300 -0.152 0.000 1.253 374 M CA -0.922 54.282 55.300 -0.161 0.000 0.852 374 M CB 2.203 34.699 32.600 -0.173 0.000 1.708 374 M HN 0.228 nan 8.290 nan 0.000 0.471 375 Q N 1.246 120.988 119.800 -0.097 0.000 2.309 375 Q HA 0.839 5.181 4.340 0.004 0.000 0.264 375 Q C -1.601 174.365 176.000 -0.056 0.000 1.008 375 Q CA -0.807 54.957 55.803 -0.066 0.000 0.853 375 Q CB 2.924 31.647 28.738 -0.024 0.000 1.314 375 Q HN 0.654 nan 8.270 nan 0.000 0.448 376 L N 2.074 123.279 121.223 -0.029 0.000 2.371 376 L HA 0.587 4.930 4.340 0.004 0.000 0.262 376 L C -2.394 174.492 176.870 0.026 0.000 1.006 376 L CA -2.385 52.460 54.840 0.008 0.000 0.818 376 L CB 2.072 44.157 42.059 0.043 0.000 1.354 376 L HN 0.388 nan 8.230 nan 0.000 0.415 377 P HA 0.127 nan 4.420 nan 0.000 0.270 377 P C -2.552 174.737 177.300 -0.020 0.000 1.223 377 P CA -0.887 62.218 63.100 0.008 0.000 0.785 377 P CB -0.140 31.570 31.700 0.017 0.000 0.923 378 P HA 0.243 nan 4.420 nan 0.000 0.272 378 P C 0.321 177.524 177.300 -0.161 0.000 1.223 378 P CA 0.582 63.595 63.100 -0.146 0.000 0.784 378 P CB 0.602 32.235 31.700 -0.112 0.000 0.923 379 G N 2.052 110.637 108.800 -0.357 0.000 2.384 379 G HA2 -0.106 3.856 3.960 0.004 0.000 0.204 379 G HA3 -0.106 3.856 3.960 0.004 0.000 0.204 379 G C -1.570 173.289 174.900 -0.068 0.000 1.237 379 G CA -0.630 44.378 45.100 -0.153 0.000 1.060 379 G HN 0.504 nan 8.290 nan 0.000 0.514 380 D N 2.100 122.580 120.400 0.134 0.000 2.280 380 D HA 0.487 5.129 4.640 0.004 0.000 0.243 380 D C 0.080 176.480 176.300 0.168 0.000 1.129 380 D CA -0.020 54.091 54.000 0.185 0.000 0.848 380 D CB 0.730 41.621 40.800 0.152 0.000 1.107 380 D HN 0.411 nan 8.370 nan 0.000 0.471 381 N N 1.642 120.439 118.700 0.162 0.000 2.509 381 N HA 0.558 5.300 4.740 0.004 0.000 0.280 381 N C -0.541 175.042 175.510 0.121 0.000 1.306 381 N CA -0.605 52.536 53.050 0.151 0.000 0.782 381 N CB 2.341 40.928 38.487 0.168 0.000 1.493 381 N HN 0.257 nan 8.380 nan 0.000 0.498 382 I N 1.585 122.172 120.570 0.029 0.000 2.468 382 I HA 0.394 4.567 4.170 0.004 0.000 0.285 382 I C -0.462 175.481 176.117 -0.290 0.000 1.039 382 I CA -0.518 60.699 61.300 -0.139 0.000 1.074 382 I CB 1.894 39.745 38.000 -0.250 0.000 1.228 382 I HN 0.269 nan 8.210 nan 0.000 0.436 383 I N 5.944 126.395 120.570 -0.199 0.000 2.396 383 I HA 0.256 4.429 4.170 0.004 0.000 0.292 383 I C -1.079 174.919 176.117 -0.199 0.000 0.999 383 I CA -0.442 60.785 61.300 -0.122 0.000 1.310 383 I CB 0.788 38.796 38.000 0.012 0.000 1.404 383 I HN 0.381 nan 8.210 nan 0.000 0.496 384 Y N 4.786 125.147 120.300 0.100 0.000 2.326 384 Y HA 0.395 4.947 4.550 0.004 0.000 0.329 384 Y C -0.222 175.645 175.900 -0.055 0.000 0.973 384 Y CA -0.864 57.268 58.100 0.052 0.000 1.162 384 Y CB 1.787 40.265 38.460 0.029 0.000 1.147 384 Y HN 0.141 nan 8.280 nan 0.000 0.456 385 V N 4.415 124.322 119.914 -0.011 0.000 2.239 385 V HA 0.612 4.735 4.120 0.004 0.000 0.267 385 V C 0.727 176.646 176.094 -0.292 0.000 1.056 385 V CA 0.184 62.286 62.300 -0.331 0.000 0.830 385 V CB 0.095 31.516 31.823 -0.669 0.000 1.090 385 V HN 1.127 nan 8.190 nan 0.000 0.459 386 G N 4.436 113.171 108.800 -0.107 0.000 2.523 386 G HA2 -0.246 3.716 3.960 0.004 0.000 0.271 386 G HA3 -0.246 3.716 3.960 0.004 0.000 0.271 386 G C 0.582 175.525 174.900 0.072 0.000 1.146 386 G CA 0.510 45.639 45.100 0.049 0.000 0.961 386 G HN 0.516 nan 8.290 nan 0.000 0.549 387 E N -0.005 120.263 120.200 0.112 0.000 2.452 387 E HA 0.205 4.557 4.350 0.004 0.000 0.197 387 E C 0.967 177.664 176.600 0.161 0.000 1.022 387 E CA -0.230 56.231 56.400 0.102 0.000 0.890 387 E CB 0.321 30.068 29.700 0.078 0.000 0.918 387 E HN 0.362 nan 8.360 nan 0.000 0.496 388 L N 2.069 123.358 121.223 0.111 0.000 2.462 388 L HA 0.055 4.397 4.340 0.004 0.000 0.272 388 L C -0.001 176.978 176.870 0.181 0.000 1.166 388 L CA 0.225 55.093 54.840 0.046 0.000 0.880 388 L CB 0.663 42.586 42.059 -0.227 0.000 1.142 388 L HN -0.100 nan 8.230 nan 0.000 0.473 389 S N 4.434 120.321 115.700 0.312 0.000 2.709 389 S HA 0.762 5.234 4.470 0.004 0.000 0.302 389 S C -0.848 174.051 174.600 0.499 0.000 1.127 389 S CA -0.610 57.783 58.200 0.321 0.000 0.905 389 S CB 1.672 64.994 63.200 0.204 0.000 1.151 389 S HN 0.963 nan 8.310 nan 0.000 0.510 390 H N 0.108 119.267 119.070 0.149 0.000 3.093 390 H HA 0.254 4.812 4.556 0.004 0.000 0.312 390 H C -1.685 173.626 175.328 -0.029 0.000 1.213 390 H CA -0.258 55.825 56.048 0.057 0.000 1.366 390 H CB 1.446 31.121 29.762 -0.146 0.000 1.998 390 H HN 0.876 nan 8.280 nan 0.000 0.522 391 Q N 2.521 122.426 119.800 0.175 0.000 2.260 391 Q HA 0.247 4.589 4.340 0.004 0.000 0.242 391 Q C -0.529 175.702 176.000 0.386 0.000 0.932 391 Q CA -0.417 55.504 55.803 0.196 0.000 0.891 391 Q CB 2.292 31.075 28.738 0.075 0.000 1.222 391 Q HN 0.486 nan 8.270 nan 0.000 0.453 392 W N 3.652 124.998 121.300 0.076 0.000 3.211 392 W HA 0.352 5.014 4.660 0.004 0.000 0.335 392 W C -2.405 174.167 176.519 0.089 0.000 1.113 392 W CA -0.855 56.517 57.345 0.044 0.000 1.235 392 W CB 1.153 30.579 29.460 -0.057 0.000 1.365 392 W HN 0.624 nan 8.180 nan 0.000 0.476 393 F N 6.027 125.394 119.950 -0.972 0.000 2.405 393 F HA 0.338 4.867 4.527 0.004 0.000 0.355 393 F C -0.210 175.020 175.800 -0.950 0.000 1.121 393 F CA -0.312 57.253 58.000 -0.726 0.000 1.112 393 F CB 1.336 40.035 39.000 -0.501 0.000 1.126 393 F HN 0.339 nan 8.300 nan 0.000 0.481 394 Q N 6.590 125.689 119.800 -1.170 0.000 2.340 394 Q HA 0.244 4.586 4.340 0.004 0.000 0.259 394 Q C -0.848 174.580 176.000 -0.952 0.000 0.964 394 Q CA -0.659 54.743 55.803 -0.668 0.000 0.900 394 Q CB 0.834 29.481 28.738 -0.151 0.000 1.228 394 Q HN 0.673 nan 8.270 nan 0.000 0.449 395 K N 1.778 121.821 120.400 -0.595 0.000 2.258 395 K HA 0.542 4.864 4.320 0.004 0.000 0.264 395 K C 0.360 176.849 176.600 -0.186 0.000 1.007 395 K CA -0.279 55.808 56.287 -0.333 0.000 0.941 395 K CB 0.539 32.991 32.500 -0.080 0.000 0.966 395 K HN 0.576 nan 8.250 nan 0.000 0.480 396 G N 1.108 109.846 108.800 -0.103 0.000 2.653 396 G HA2 0.136 4.098 3.960 0.004 0.000 0.265 396 G HA3 0.136 4.098 3.960 0.004 0.000 0.265 396 G C -0.772 174.116 174.900 -0.019 0.000 1.237 396 G CA -0.980 44.089 45.100 -0.052 0.000 0.946 396 G HN 0.630 nan 8.290 nan 0.000 0.522 397 S N -0.940 114.759 115.700 -0.002 0.000 2.565 397 S HA 0.537 5.010 4.470 0.004 0.000 0.274 397 S C 0.219 174.824 174.600 0.009 0.000 1.309 397 S CA -0.271 57.938 58.200 0.015 0.000 1.043 397 S CB 1.359 64.577 63.200 0.030 0.000 0.939 397 S HN 0.802 nan 8.310 nan 0.000 0.504 398 S N 0.874 116.579 115.700 0.009 0.000 2.579 398 S HA 0.476 4.948 4.470 0.004 0.000 0.272 398 S C 0.336 174.917 174.600 -0.032 0.000 1.141 398 S CA -0.879 57.312 58.200 -0.014 0.000 0.843 398 S CB 0.746 63.938 63.200 -0.014 0.000 1.122 398 S HN 0.715 nan 8.310 nan 0.000 0.468 399 I N 0.627 121.148 120.570 -0.083 0.000 3.860 399 I HA 0.673 4.845 4.170 0.004 0.000 0.319 399 I C 0.840 176.906 176.117 -0.086 0.000 1.279 399 I CA 0.175 61.391 61.300 -0.139 0.000 1.220 399 I CB -0.240 37.554 38.000 -0.344 0.000 1.027 399 I HN 0.877 nan 8.210 nan 0.000 0.428 400 G N 1.280 110.011 108.800 -0.116 0.000 2.353 400 G HA2 0.050 4.013 3.960 0.004 0.000 0.424 400 G HA3 0.050 4.013 3.960 0.004 0.000 0.424 400 G C -0.881 174.016 174.900 -0.005 0.000 1.320 400 G CA -1.025 43.882 45.100 -0.322 0.000 0.995 400 G HN 0.239 nan 8.290 nan 0.000 0.580 401 R N 0.000 120.530 120.500 0.050 0.000 2.786 401 R HA 0.000 4.342 4.340 0.004 0.000 0.208 401 R CA 0.000 56.211 56.100 0.185 0.000 0.921 401 R CB 0.000 30.360 30.300 0.100 0.000 0.687 401 R HN 0.000 nan 8.270 nan 0.000 0.535